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PUBCHEM-ZINC03099682

 MMsINC code: MMs02993459
Type: Neutral
Formula: C22H16N2O4
SMILES:   OC(=O)c1ccc(cc1)\C=N\c1ccc(\N=C\c2ccc(cc2)C(O)=O)cc1
InChI:   InChI=1/C22H16N2O4/c25-21(26)17-5-1-15(2-6-17)13-23-19-9-11-20(12-10-19)24-14-16-3-7-18(8-4-16)22(27)28/h1-14H,(H,25,26)(H,27,28)/b23-13+,24-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.38 g/mol  logS: -5.17316  SlogP: 4.5842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019928  Sterimol/B1: 2.1489  Sterimol/B2: 2.19266  Sterimol/B3: 4.41114
  Sterimol/B4: 5.28651  Sterimol/L: 24.038 
 
 Surface and Volume Properties
  Accessible surface: 672.334  Positive charged surface: 373.855  Negative charged surface: 298.479  Volume: 346.875
  Hydrophobic surface: 447.939  Hydrophilic surface: 224.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02993460
PUBCHEM-ZINC03099682