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NCID-ZINC05368578

 MMsINC code: MMs02454914
Type: Neutral
Formula: C38H30N8
SMILES:   N(/Nc1ccccc1)=C(/N=Nc1ccc(cc1)-c1ccc(N=N\C(=N/Nc2ccccc2)\c2c
cccc2)cc1)\c1ccccc1
InChI:   InChI=1/C38H30N8/c1-5-13-31(14-6-1)37(43-39-33-17-9-3-10-18-33)45-41-35-25-21-29(22-26-35)30-23-27-36(28-24-30)42-46-38(32-15-7-2-8-16-32)44-40-34-19-11-4-12-20-34/h1-28,39-40H/b43-37+,44-38+,45-41-,46-42-

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Potential Energy
Epot(MMFF94)=321.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 598.714 g/mol  logS: -11.4914  SlogP: 10.4688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299495  Sterimol/B1: 2.55572  Sterimol/B2: 4.22153  Sterimol/B3: 9.08999
  Sterimol/B4: 9.58818  Sterimol/L: 15.2313 
 
 Surface and Volume Properties
  Accessible surface: 930.572  Positive charged surface: 464.68  Negative charged surface: 460.79  Volume: 584.875
  Hydrophobic surface: 871.174  Hydrophilic surface: 59.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.