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PUBCHEM-ZINC03756933

 MMsINC code: MMs03071544
Type: Neutral
Formula: C19H17NO2
SMILES:   OC(=O)c1c2c(nc(c1)-c1cc(ccc1)C)cc(cc2C)C
InChI:   InChI=1/C19H17NO2/c1-11-5-4-6-14(8-11)16-10-15(19(21)22)18-13(3)7-12(2)9-17(18)20-16/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)=106.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.35 g/mol  logS: -5.75976  SlogP: 4.52526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151494  Sterimol/B1: 2.69749  Sterimol/B2: 2.84425  Sterimol/B3: 3.66901
  Sterimol/B4: 7.89619  Sterimol/L: 14.2954 
 
 Surface and Volume Properties
  Accessible surface: 532.565  Positive charged surface: 296.911  Negative charged surface: 225.148  Volume: 288.25
  Hydrophobic surface: 433.927  Hydrophilic surface: 98.638
 
 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


MMs03071545
PUBCHEM-ZINC03756933