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NCID-ZINC01696730

 MMsINC code: MMs02327448
Type: Neutral
Formula: C22H16N2O3
SMILES:   Oc1ccccc1C=C1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H16N2O3/c25-20-14-8-7-9-16(20)15-19-21(26)23(17-10-3-1-4-11-17)24(22(19)27)18-12-5-2-6-13-18/h1-15,25H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.381 g/mol  logS: -5.55354  SlogP: 3.7706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071992  Sterimol/B1: 2.85833  Sterimol/B2: 3.24536  Sterimol/B3: 3.58162
  Sterimol/B4: 8.10618  Sterimol/L: 15.878 
 
 Surface and Volume Properties
  Accessible surface: 590.895  Positive charged surface: 328.36  Negative charged surface: 262.535  Volume: 334.375
  Hydrophobic surface: 493.945  Hydrophilic surface: 96.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.