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PUBCHEM-ZINC03756511

 MMsINC code: MMs03071194
Type: Neutral
Formula: C20H19NO2
SMILES:   OC(=O)c1c2c(nc(c1)-c1cc(ccc1C)C)c(ccc2C)C
InChI:   InChI=1/C20H19NO2/c1-11-5-6-12(2)15(9-11)17-10-16(20(22)23)18-13(3)7-8-14(4)19(18)21-17/h5-10H,1-4H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.377 g/mol  logS: -5.92023  SlogP: 4.83368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789409  Sterimol/B1: 2.3424  Sterimol/B2: 4.21785  Sterimol/B3: 4.98383
  Sterimol/B4: 7.1646  Sterimol/L: 14.347 
 
 Surface and Volume Properties
  Accessible surface: 543.402  Positive charged surface: 313.297  Negative charged surface: 221.603  Volume: 304.875
  Hydrophobic surface: 455.954  Hydrophilic surface: 87.448
 
 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


MMs03071195
PUBCHEM-ZINC03756511