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CHEMBRIDGE-ZINC04170018

 MMsINC code: MMs00764345
Type: Neutral
Formula: C16H16N2O2
SMILES:   O(\N=C(\N)/c1ccc(cc1)C)C(=O)c1cc(ccc1)C
InChI:   InChI=1/C16H16N2O2/c1-11-6-8-13(9-7-11)15(17)18-20-16(19)14-5-3-4-12(2)10-14/h3-10H,1-2H3,(H2,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.316 g/mol  logS: -4.87607  SlogP: 2.78074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00396815  Sterimol/B1: 2.51233  Sterimol/B2: 2.51273  Sterimol/B3: 2.93132
  Sterimol/B4: 5.31883  Sterimol/L: 17.8787 
 
 Surface and Volume Properties
  Accessible surface: 530.164  Positive charged surface: 300.268  Negative charged surface: 229.896  Volume: 269
  Hydrophobic surface: 428.144  Hydrophilic surface: 102.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.