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PUBCHEM-ZINC03018689

 MMsINC code: MMs02980717
Type: Neutral
Formula: C22H16N2O4
SMILES:   O(\N=C(\C=N\OC(=O)c1ccccc1)/c1ccccc1)C(=O)c1ccccc1
InChI:   InChI=1/C22H16N2O4/c25-21(18-12-6-2-7-13-18)27-23-16-20(17-10-4-1-5-11-17)24-28-22(26)19-14-8-3-9-15-19/h1-16H/b23-16+,24-20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.38 g/mol  logS: -6.3048  SlogP: 4.0905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151451  Sterimol/B1: 2.46794  Sterimol/B2: 2.58768  Sterimol/B3: 2.89903
  Sterimol/B4: 11.4715  Sterimol/L: 18.2664 
 
 Surface and Volume Properties
  Accessible surface: 666.833  Positive charged surface: 348.578  Negative charged surface: 318.255  Volume: 351.5
  Hydrophobic surface: 560.29  Hydrophilic surface: 106.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.