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ASINEX-ZINC01351296

 MMsINC code: MMs00243039
Type: Neutral
Formula: C22H20N6O
SMILES:   O=C(C)c1ccc(Nc2nc(nc3n(nnc23)Cc2ccccc2)C2CC2)cc1
InChI:   InChI=1/C22H20N6O/c1-14(29)16-9-11-18(12-10-16)23-21-19-22(25-20(24-21)17-7-8-17)28(27-26-19)13-15-5-3-2-4-6-15/h2-6,9-12,17H,7-8,13H2,1H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.443 g/mol  logS: -5.02357  SlogP: 4.3596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672441  Sterimol/B1: 3.85673  Sterimol/B2: 4.18298  Sterimol/B3: 4.21076
  Sterimol/B4: 6.32426  Sterimol/L: 18.7963 
 
 Surface and Volume Properties
  Accessible surface: 659.018  Positive charged surface: 379.749  Negative charged surface: 279.269  Volume: 369.875
  Hydrophobic surface: 479.41  Hydrophilic surface: 179.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.