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CHEMSTAR-ZINC03143501

 MMsINC code: MMs01083925
Type: Tautomer
Formula: C32H22N8
SMILES:   [nH]1c2c(nc1-c1ccc(\N=C\c3ncccc3)cc1)cc(cc2)-c1[nH]c2c(n1)cc
(\N=C\c1ncccc1)cc2
InChI:   InChI=1/C32H22N8/c1-3-15-33-25(5-1)19-35-23-10-7-21(8-11-23)31-37-27-13-9-22(17-29(27)39-31)32-38-28-14-12-24(18-30(28)40-32)36-20-26-6-2-4-16-34-26/h1-20H,(H,37,39)(H,38,40)/b35-19+,36-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.584 g/mol  logS: -9.23464  SlogP: 7.0644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00577377  Sterimol/B1: 2.2526  Sterimol/B2: 3.86968  Sterimol/B3: 4.5727
  Sterimol/B4: 7.00966  Sterimol/L: 30.4629 
 
 Surface and Volume Properties
  Accessible surface: 897.279  Positive charged surface: 543.313  Negative charged surface: 353.965  Volume: 496.875
  Hydrophobic surface: 750.093  Hydrophilic surface: 147.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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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Parent related molecule:


MMs01083924
CHEMSTAR-ZINC03143501