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ASINEX-ZINC01351292

 MMsINC code: MMs00243036
Type: Neutral
Formula: C22H20N6O2
SMILES:   O1c2cc(ccc2OC1)CNc1nc(nc2n(nnc12)Cc1ccccc1)C1CC1
InChI:   InChI=1/C22H20N6O2/c1-2-4-14(5-3-1)12-28-22-19(26-27-28)21(24-20(25-22)16-7-8-16)23-11-15-6-9-17-18(10-15)30-13-29-17/h1-6,9-10,16H,7-8,11-13H2,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.442 g/mol  logS: -4.61044  SlogP: 4.0206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743223  Sterimol/B1: 2.59257  Sterimol/B2: 3.57792  Sterimol/B3: 5.71707
  Sterimol/B4: 8.51973  Sterimol/L: 18.8764 
 
 Surface and Volume Properties
  Accessible surface: 690.344  Positive charged surface: 428.267  Negative charged surface: 262.076  Volume: 378
  Hydrophobic surface: 492.679  Hydrophilic surface: 197.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.