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PUBCHEM-ZINC00874877

 MMsINC code: MMs02740640
Type: Neutral
Formula: C19H17NO2
SMILES:   OC(=O)c1c2c(nc(c1)-c1ccc(cc1)C)cc(cc2C)C
InChI:   InChI=1/C19H17NO2/c1-11-4-6-14(7-5-11)16-10-15(19(21)22)18-13(3)8-12(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)=107.188 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: 0.0133037  Sterimol/B1: 2.689  Sterimol/B2: 2.85788  Sterimol/B3: 4.94476
  Sterimol/B4: 6.46786  Sterimol/L: 15.1929 
 
 Surface and Volume Properties
  Accessible surface: 529.941  Positive charged surface: 293.6  Negative charged surface: 226.749  Volume: 288.75
  Hydrophobic surface: 435.242  Hydrophilic surface: 94.699
 
 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


MMs02740641
PUBCHEM-ZINC00874877