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PUBCHEM-ZINC00374797

 MMsINC code: MMs02666819
Type: Neutral
Formula: C19H17NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2C)-c1ccc(cc1C)C
InChI:   InChI=1/C19H17NO2/c1-11-7-8-14(13(3)9-11)17-10-16(19(21)22)15-6-4-5-12(2)18(15)20-17/h4-10H,1-3H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.35 g/mol  logS: -5.44631  SlogP: 4.52526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611365  Sterimol/B1: 2.92545  Sterimol/B2: 4.12877  Sterimol/B3: 5.33691
  Sterimol/B4: 6.45847  Sterimol/L: 15.1113 
 
 Surface and Volume Properties
  Accessible surface: 524.799  Positive charged surface: 298.25  Negative charged surface: 217.829  Volume: 292
  Hydrophobic surface: 428.139  Hydrophilic surface: 96.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02666820
PUBCHEM-ZINC00374797