4825
  Mrv0541 02231217562D          

 25 27  0  0  1  0            999 V2000
    3.0791    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04825

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CC1=CC=CC=C1)NCCC(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H27N/c1-20(19-21-11-5-2-6-12-21)25-18-17-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,24-25H,17-19H2,1H3

> <INCHI_KEY>
IFFPICMESYHZPQ-UHFFFAOYSA-N

> <FORMULA>
C24H27N

> <MOLECULAR_WEIGHT>
329.4779

> <EXACT_MASS>
329.214349869

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9996698443650619

> <JCHEM_AVERAGE_POLARIZABILITY>
39.764886264560694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,3-diphenylpropyl)(1-phenylpropan-2-yl)amine

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
6.115356931666668

> <ALOGPS_LOGS>
-6.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.48113787755236

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
107.09200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04825

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Prenylamine

> <SYNONYMS>
1-Phenyl-2-(1',1'-diphenylpropyl-3'-amino)propane; DL-prenylamine; N-(1-Methyl-2-phenylethyl)-gamma-phenylbenzenepropanamine; N-(3,3-Diphenylpropyl)-alpha-methylphenaethylamin; N-(3,3-Diphenylpropyl)-alpha-methylphenethylamine; Prenilamina; Prenylamine; Prenylaminum

> <INTERNATIONAL_BRANDS>
Bismethin; Corontin; Corpax; Elecor; Falliocor; Hostaginan; Segontin; Synadrin; Valecor

> <SALTS>
Prenylamine lactate

$$$$