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PUBCHEM-ZINC00373672

 MMsINC code: MMs02666427
Type: Neutral
Formula: C20H19NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2C)C)-c1ccc(cc1)CC
InChI:   InChI=1/C20H19NO2/c1-4-14-5-7-15(8-6-14)18-11-17(20(22)23)16-10-12(2)9-13(3)19(16)21-18/h5-11H,4H2,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.377 g/mol  logS: -5.96153  SlogP: 4.77921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178751  Sterimol/B1: 2.02847  Sterimol/B2: 3.44066  Sterimol/B3: 4.97114
  Sterimol/B4: 6.81741  Sterimol/L: 17.1929 
 
 Surface and Volume Properties
  Accessible surface: 571.805  Positive charged surface: 334.677  Negative charged surface: 224.692  Volume: 309.625
  Hydrophobic surface: 441.989  Hydrophilic surface: 129.816
 
 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


MMs02666428
PUBCHEM-ZINC00373672