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PUBCHEM-ZINC05762565

 MMsINC code: MMs03375943
Type: Neutral
Formula: C20H17NO2
SMILES:   OC(=O)c1c2c3CC(C=Cc3ccc2nc2c1cccc2)(C)C
InChI:   InChI=1/C20H17NO2/c1-20(2)10-9-12-7-8-16-17(14(12)11-20)18(19(22)23)13-5-3-4-6-15(13)21-16/h3-10H,11H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.361 g/mol  logS: -5.99201  SlogP: 4.68167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616851  Sterimol/B1: 1.99787  Sterimol/B2: 4.1196  Sterimol/B3: 4.9676
  Sterimol/B4: 6.20296  Sterimol/L: 14.2434 
 
 Surface and Volume Properties
  Accessible surface: 500.949  Positive charged surface: 283.414  Negative charged surface: 209.478  Volume: 294.5
  Hydrophobic surface: 370.656  Hydrophilic surface: 130.293
 
 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


MMs03375944
PUBCHEM-ZINC05762565