1043
  Mrv0541 02231215122D          

 13 15  0  0  1  0            999 V2000
    2.5024   -1.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826    0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807   -0.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843   -0.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025    0.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785   -0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843    0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826   -0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626   -1.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826    1.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873    0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2967

> <DATABASE_NAME>
t3db

> <SMILES>
CC12CC3CC(C)(C1)CC(N)(C3)C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3

> <INCHI_KEY>
BUGYDGFZZOZRHP-UHFFFAOYSA-N

> <FORMULA>
C12H21N

> <MOLECULAR_WEIGHT>
179.3018

> <EXACT_MASS>
179.167399677

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.82219397479082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dimethyladamantan-1-amine

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
2.066041788333333

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.696071905405688

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
54.4858

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
memantine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2967

> <NAME>
Memantine

> <CAS>
19982-08-2

> <SYNONYMS>
1,3-Dimethyl-5-adamantanamine; 1-Amino-3,5-dimethyladamantane; 3,5-Dimethyl-1-adamantanamine; 3,5-Dimethyl-1-aminoadamantane; 3,5-Dimethyltricyclo(3.3.1.1(3,7))decan-1-amine; Abixa; Akatinol; Axura; Ebixa; Memantina; Memantinum; Memox; Namenda

> <TYPES>
Organic Compound; Amine; Drug; Central Nervous System Agent; Antiparkinson Agent; Dopamine Agent; Excitatory Amino Acid Antagonist; Antidyskinetic; Metabolite; Synthetic Compound

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