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PUBCHEM-ZINC05210574

 MMsINC code: MMs03224172
Type: Neutral
Formula: C20H18N4O
SMILES:   O(C)c1ccc(cc1)/C(=N\Nc1ccccc1)/N=Nc1ccccc1
InChI:   InChI=1/C20H18N4O/c1-25-19-14-12-16(13-15-19)20(23-21-17-8-4-2-5-9-17)24-22-18-10-6-3-7-11-18/h2-15,21H,1H3/b23-20-,24-22+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.391 g/mol  logS: -5.27533  SlogP: 5.2528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147008  Sterimol/B1: 2.02776  Sterimol/B2: 2.53484  Sterimol/B3: 3.13498
  Sterimol/B4: 13.1492  Sterimol/L: 15.4294 
 
 Surface and Volume Properties
  Accessible surface: 624.914  Positive charged surface: 364.178  Negative charged surface: 260.736  Volume: 330
  Hydrophobic surface: 584.804  Hydrophilic surface: 40.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.