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PUBCHEM-ZINC06525382

 MMsINC code: MMs03783338
Type: Neutral
Formula: C22H20N4O
SMILES:   o1c(ccc1-c1cc(ccc1)C=1NCCN=1)-c1cc(ccc1)C=1NCCN=1
InChI:   InChI=1/C22H20N4O/c1-3-15(13-17(5-1)21-23-9-10-24-21)19-7-8-20(27-19)16-4-2-6-18(14-16)22-25-11-12-26-22/h1-8,13-14H,9-12H2,(H,23,24)(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.429 g/mol  logS: -6.55337  SlogP: 3.3132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00736301  Sterimol/B1: 2.38576  Sterimol/B2: 2.38935  Sterimol/B3: 3.66119
  Sterimol/B4: 8.01196  Sterimol/L: 15.5689 
 
 Surface and Volume Properties
  Accessible surface: 650.833  Positive charged surface: 452.511  Negative charged surface: 198.322  Volume: 354.5
  Hydrophobic surface: 533.96  Hydrophilic surface: 116.873
 
 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.