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ASINEX-ZINC04199555

 MMsINC code: MMs00317465
Type: Neutral
Formula: C20H27N7O
SMILES:   Oc1cc(ccc1)\C=N\Nc1nc(nc(n1)N1CCCCC1)N1CCCCC1
InChI:   InChI=1/C20H27N7O/c28-17-9-7-8-16(14-17)15-21-25-18-22-19(26-10-3-1-4-11-26)24-20(23-18)27-12-5-2-6-13-27/h7-9,14-15,28H,1-6,10-13H2,(H,22,23,24,25)/b21-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5797 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: 0.0317177  Sterimol/B1: 3.02492  Sterimol/B2: 3.42361  Sterimol/B3: 5.33679
  Sterimol/B4: 7.71598  Sterimol/L: 18.3583 
 
 Surface and Volume Properties
  Accessible surface: 689.136  Positive charged surface: 531.301  Negative charged surface: 157.835  Volume: 374
  Hydrophobic surface: 534.709  Hydrophilic surface: 154.427
 
 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.