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PUBCHEM-ZINC02029444

 MMsINC code: MMs02858554
Type: Neutral
Formula: C26H22N4
SMILES:   N(/N=C(\c1ccc(N)cc1)/c1ccccc1)=C(\c1ccc(N)cc1)/c1ccccc1
InChI:   InChI=1/C26H22N4/c27-23-15-11-21(12-16-23)25(19-7-3-1-4-8-19)29-30-26(20-9-5-2-6-10-20)22-13-17-24(28)18-14-22/h1-18H,27-28H2/b29-25-,30-26-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.49 g/mol  logS: -7.06806  SlogP: 5.141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566436  Sterimol/B1: 2.45106  Sterimol/B2: 2.67793  Sterimol/B3: 3.57067
  Sterimol/B4: 11.4124  Sterimol/L: 13.8744 
 
 Surface and Volume Properties
  Accessible surface: 681.971  Positive charged surface: 410.576  Negative charged surface: 271.394  Volume: 396.125
  Hydrophobic surface: 548.222  Hydrophilic surface: 133.749
 
 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.