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NCID-ZINC01639634

 MMsINC code: MMs02281805
Type: Neutral
Formula: C28H20N6O3
SMILES:   O(c1ccc(NC(=O)Nc2ccc(cc2)C#N)cc1)c1ccc(NC(=O)Nc2ccc(cc2)C#N)
cc1
InChI:   InChI=1/C28H20N6O3/c29-17-19-1-5-21(6-2-19)31-27(35)33-23-9-13-25(14-10-23)37-26-15-11-24(12-16-26)34-28(36)32-22-7-3-20(18-30)4-8-22/h1-16H,(H2,31,33,35)(H2,32,34,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.507 g/mol  logS: -7.60379  SlogP: 6.51027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268986  Sterimol/B1: 3.53699  Sterimol/B2: 4.20702  Sterimol/B3: 5.3169
  Sterimol/B4: 10.0764  Sterimol/L: 20.9378 
 
 Surface and Volume Properties
  Accessible surface: 829.108  Positive charged surface: 456.582  Negative charged surface: 372.526  Volume: 452.25
  Hydrophobic surface: 549.021  Hydrophilic surface: 280.087
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.