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CHEMBRIDGE-ZINC00466170

 MMsINC code: MMs00624836
Type: Neutral
Formula: C20H16N2O2
SMILES:   O=C(N\C(=C\c1ccccc1)\C(=O)N)c1c2c(ccc1)cccc2
InChI:   InChI=1/C20H16N2O2/c21-19(23)18(13-14-7-2-1-3-8-14)22-20(24)17-12-6-10-15-9-4-5-11-16(15)17/h1-13H,(H2,21,23)(H,22,24)/b18-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.36 g/mol  logS: -6.02672  SlogP: 3.096  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0234746  Sterimol/B1: 2.72588  Sterimol/B2: 3.61916  Sterimol/B3: 4.44173
  Sterimol/B4: 5.62098  Sterimol/L: 17.2528 
 
 Surface and Volume Properties
  Accessible surface: 552.671  Positive charged surface: 304.092  Negative charged surface: 239.961  Volume: 306.25
  Hydrophobic surface: 455.601  Hydrophilic surface: 97.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.