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ASINEX-ZINC01331264

 MMsINC code: MMs00237578
Type: Neutral
Formula: C22H22N6O2
SMILES:   O(C)c1ccc(OC)cc1Nc1nc(nc2n(nnc12)Cc1ccccc1)C1CC1
InChI:   InChI=1/C22H22N6O2/c1-29-16-10-11-18(30-2)17(12-16)23-21-19-22(25-20(24-21)15-8-9-15)28(27-26-19)13-14-6-4-3-5-7-14/h3-7,10-12,15H,8-9,13H2,1-2H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.458 g/mol  logS: -4.81206  SlogP: 4.1742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079165  Sterimol/B1: 2.98798  Sterimol/B2: 3.17628  Sterimol/B3: 5.22806
  Sterimol/B4: 9.14087  Sterimol/L: 16.2777 
 
 Surface and Volume Properties
  Accessible surface: 676.852  Positive charged surface: 465.646  Negative charged surface: 211.205  Volume: 383.75
  Hydrophobic surface: 539.004  Hydrophilic surface: 137.848
 
 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.