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PUBCHEM-ZINC06534115

 MMsINC code: MMs03786055
Type: Neutral
Formula: C15H14N2O2
SMILES:   OC(=O)c1ccc(nc1)Nc1c2CCCc2ccc1
InChI:   InChI=1/C15H14N2O2/c18-15(19)11-7-8-14(16-9-11)17-13-6-2-4-10-3-1-5-12(10)13/h2,4,6-9H,1,3,5H2,(H,16,17)(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.289 g/mol  logS: -3.07529  SlogP: 3.01204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422338  Sterimol/B1: 2.20742  Sterimol/B2: 2.508  Sterimol/B3: 4.1112
  Sterimol/B4: 6.54209  Sterimol/L: 14.6356 
 
 Surface and Volume Properties
  Accessible surface: 480.264  Positive charged surface: 316.047  Negative charged surface: 164.216  Volume: 244.5
  Hydrophobic surface: 359.06  Hydrophilic surface: 121.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03786056
PUBCHEM-ZINC06534115