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NCID-ZINC04538746

 MMsINC code: MMs02390852
Type: Neutral
Formula: C26H22N4
SMILES:   N(/Nc1ccccc1)=C(/C(=N\Nc1ccccc1)/c1ccccc1)\c1ccccc1
InChI:   InChI=1/C26H22N4/c1-5-13-21(14-6-1)25(29-27-23-17-9-3-10-18-23)26(22-15-7-2-8-16-22)30-28-24-19-11-4-12-20-24/h1-20,27-28H/b29-25+,30-26+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.49 g/mol  logS: -7.02088  SlogP: 6.0192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316632  Sterimol/B1: 2.55076  Sterimol/B2: 3.11387  Sterimol/B3: 3.1646
  Sterimol/B4: 11.8716  Sterimol/L: 18.5219 
 
 Surface and Volume Properties
  Accessible surface: 684.203  Positive charged surface: 376.709  Negative charged surface: 307.495  Volume: 400.75
  Hydrophobic surface: 662.519  Hydrophilic surface: 21.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.