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PUBCHEM-ZINC00874560

 MMsINC code: MMs02740517
Type: Neutral
Formula: C19H17NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)CC)-c1ccc(cc1)C
InChI:   InChI=1/C19H17NO2/c1-3-13-6-9-17-15(10-13)16(19(21)22)11-18(20-17)14-7-4-12(2)5-8-14/h4-11H,3H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.35 g/mol  logS: -5.80106  SlogP: 4.47079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165439  Sterimol/B1: 2.03927  Sterimol/B2: 3.45531  Sterimol/B3: 3.91539
  Sterimol/B4: 6.77727  Sterimol/L: 17.1979 
 
 Surface and Volume Properties
  Accessible surface: 551.308  Positive charged surface: 313.829  Negative charged surface: 224.8  Volume: 291.625
  Hydrophobic surface: 418.656  Hydrophilic surface: 132.652
 
 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


MMs02740518
PUBCHEM-ZINC00874560