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PUBCHEM-ZINC03144855

 MMsINC code: MMs03001043
Type: Neutral
Formula: C25H20N4O3
SMILES:   Oc1ccccc1\C=C(/NC(=O)c1ccccc1)\C(=O)N\N=C\c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H20N4O3/c30-23-13-7-4-10-18(23)14-22(28-24(31)17-8-2-1-3-9-17)25(32)29-27-16-19-15-26-21-12-6-5-11-20(19)21/h1-16,26,30H,(H,28,31)(H,29,32)/b22-14+,27-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.46 g/mol  logS: -5.97794  SlogP: 3.7947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963708  Sterimol/B1: 3.08087  Sterimol/B2: 4.34532  Sterimol/B3: 4.39109
  Sterimol/B4: 11.5095  Sterimol/L: 17.4034 
 
 Surface and Volume Properties
  Accessible surface: 724.235  Positive charged surface: 400.314  Negative charged surface: 317.778  Volume: 400.375
  Hydrophobic surface: 556.366  Hydrophilic surface: 167.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.