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PUBCHEM-ZINC05530985

 MMsINC code: MMs03299853
Type: Neutral
Formula: C19H23NO2
SMILES:   OC1(CN(Cc2ccccc2)C(CC1O)c1ccccc1)C
InChI:   InChI=1/C19H23NO2/c1-19(22)14-20(13-15-8-4-2-5-9-15)17(12-18(19)21)16-10-6-3-7-11-16/h2-11,17-18,21-22H,12-14H2,1H3/t17-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.398 g/mol  logS: -3.29697  SlogP: 3.1074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208841  Sterimol/B1: 2.09467  Sterimol/B2: 3.51236  Sterimol/B3: 5.2277
  Sterimol/B4: 7.59533  Sterimol/L: 13.1655 
 
 Surface and Volume Properties
  Accessible surface: 530.413  Positive charged surface: 335.943  Negative charged surface: 194.471  Volume: 306.75
  Hydrophobic surface: 424.027  Hydrophilic surface: 106.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03299854
PUBCHEM-ZINC05530985