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CHEMSTAR-ZINC03142893

 MMsINC code: MMs01083876
Type: Neutral
Formula: C32H24N6O2
SMILES:   O(c1ccc(Oc2cc3nc([nH]c3cc2)-c2ccc(N)cc2)cc1)c1cc2nc([nH]c2cc
1)-c1ccc(N)cc1
InChI:   InChI=1/C32H24N6O2/c33-21-5-1-19(2-6-21)31-35-27-15-13-25(17-29(27)37-31)39-23-9-11-24(12-10-23)40-26-14-16-28-30(18-26)38-32(36-28)20-3-7-22(34)8-4-20/h1-18H,33-34H2,(H,35,37)(H,36,38)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.584 g/mol  logS: -10.6028  SlogP: 7.5222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174355  Sterimol/B1: 3.23554  Sterimol/B2: 3.52891  Sterimol/B3: 3.93267
  Sterimol/B4: 7.33008  Sterimol/L: 29.1614 
 
 Surface and Volume Properties
  Accessible surface: 867.54  Positive charged surface: 516.597  Negative charged surface: 350.943  Volume: 494.125
  Hydrophobic surface: 678.141  Hydrophilic surface: 189.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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.