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ASINEX-ZINC05003433

 MMsINC code: MMs00432925
Type: Neutral
Formula: C20H27N7O
SMILES:   Oc1ccccc1\C=N\Nc1nc(nc(n1)N1CCCCC1)N1CCCCC1
InChI:   InChI=1/C20H27N7O/c28-17-10-4-3-9-16(17)15-21-25-18-22-19(26-11-5-1-6-12-26)24-20(23-18)27-13-7-2-8-14-27/h3-4,9-10,15,28H,1-2,5-8,11-14H2,(H,22,23,24,25)/b21-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.484 g/mol  logS: -4.87862  SlogP: 3.0038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028418  Sterimol/B1: 2.71476  Sterimol/B2: 2.90337  Sterimol/B3: 3.51834
  Sterimol/B4: 10.2815  Sterimol/L: 18.4249 
 
 Surface and Volume Properties
  Accessible surface: 668.821  Positive charged surface: 517.22  Negative charged surface: 151.601  Volume: 373.75
  Hydrophobic surface: 545.713  Hydrophilic surface: 123.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.