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NCID-ZINC04722970

 MMsINC code: MMs02397948
Type: Neutral
Formula: C36H32N6O2
SMILES:   O=C(Nc1ccc(cc1)/C(=N\c1ccccc1)/NC)c1ccc(cc1)C(=O)Nc1ccc(cc1)
/C(=N\c1ccccc1)/NC
InChI:   InChI=1/C36H32N6O2/c1-37-33(39-29-9-5-3-6-10-29)25-17-21-31(22-18-25)41-35(43)27-13-15-28(16-14-27)36(44)42-32-23-19-26(20-24-32)34(38-2)40-30-11-7-4-8-12-30/h3-24H,1-2H3,(H,37,39)(H,38,40)(H,41,43)(H,42,44)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=253.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 580.692 g/mol  logS: -9.45438  SlogP: 6.7866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162754  Sterimol/B1: 2.32178  Sterimol/B2: 3.64653  Sterimol/B3: 4.89341
  Sterimol/B4: 6.44845  Sterimol/L: 32.9564 
 
 Surface and Volume Properties
  Accessible surface: 986.18  Positive charged surface: 600.616  Negative charged surface: 385.564  Volume: 568.25
  Hydrophobic surface: 869.023  Hydrophilic surface: 117.157
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.