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ASINEX-ZINC04719491

 MMsINC code: MMs00365266
Type: Neutral
Formula: C21H22N8
SMILES:   [nH]1cc(c2c1cccc2)\C=N\Nc1nc(nc(n1)NCc1ccccc1)N(C)C
InChI:   InChI=1/C21H22N8/c1-29(2)21-26-19(23-12-15-8-4-3-5-9-15)25-20(27-21)28-24-14-16-13-22-18-11-7-6-10-17(16)18/h3-11,13-14,22H,12H2,1-2H3,(H2,23,25,26,27,28)/b24-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.71163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.463 g/mol  logS: -5.65912  SlogP: 3.7434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404876  Sterimol/B1: 3.6124  Sterimol/B2: 3.62284  Sterimol/B3: 5.3791
  Sterimol/B4: 9.74477  Sterimol/L: 17.0077 
 
 Surface and Volume Properties
  Accessible surface: 685.435  Positive charged surface: 475.093  Negative charged surface: 204.185  Volume: 382.5
  Hydrophobic surface: 524.364  Hydrophilic surface: 161.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.