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PUBCHEM-ZINC00896938

 MMsINC code: MMs02741784
Type: Neutral
Formula: C15H14N2O2
SMILES:   OC1Cc2c(N(c3c1cccc3)C(=O)N)cccc2
InChI:   InChI=1/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.289 g/mol  logS: -3.20694  SlogP: 2.58837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187906  Sterimol/B1: 2.55875  Sterimol/B2: 3.45946  Sterimol/B3: 4.4265
  Sterimol/B4: 5.52418  Sterimol/L: 12.1305 
 
 Surface and Volume Properties
  Accessible surface: 440.641  Positive charged surface: 255.762  Negative charged surface: 184.879  Volume: 238
  Hydrophobic surface: 320.152  Hydrophilic surface: 120.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.