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PUBCHEM-ZINC05519364

 MMsINC code: MMs03295682
Type: Neutral
Formula: C20H18N4
SMILES:   N(/Nc1ccccc1)=C\c1ccc(cc1)\C=N\Nc1ccccc1
InChI:   InChI=1/C20H18N4/c1-3-7-19(8-4-1)23-21-15-17-11-13-18(14-12-17)16-22-24-20-9-5-2-6-10-20/h1-16,23-24H/b21-15+,22-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.392 g/mol  logS: -4.62894  SlogP: 4.5786  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.12783e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10524  Sterimol/B3: 2.42327
  Sterimol/B4: 8.36249  Sterimol/L: 20.4899 
 
 Surface and Volume Properties
  Accessible surface: 630.056  Positive charged surface: 356.617  Negative charged surface: 273.438  Volume: 323.375
  Hydrophobic surface: 544.164  Hydrophilic surface: 85.892
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.