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PUBCHEM-ZINC04651964

 MMsINC code: MMs03146791
Type: Neutral
Formula: C20H19NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2C)C)-c1cc(ccc1C)C
InChI:   InChI=1/C20H19NO2/c1-11-5-6-13(3)15(8-11)18-10-17(20(22)23)16-9-12(2)7-14(4)19(16)21-18/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)=85.5829 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: 0.0742843  Sterimol/B1: 2.35245  Sterimol/B2: 5.10106  Sterimol/B3: 5.30539
  Sterimol/B4: 6.25938  Sterimol/L: 15.3701 
 
 Surface and Volume Properties
  Accessible surface: 558.754  Positive charged surface: 329.976  Negative charged surface: 219.339  Volume: 307.75
  Hydrophobic surface: 460.699  Hydrophilic surface: 98.055
 
 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


MMs03146792
PUBCHEM-ZINC04651964