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ASINEX-ZINC04348915

 MMsINC code: MMs00326529
Type: Neutral
Formula: C22H31N7O
SMILES:   O(CC)c1ccc(cc1)\C=N\Nc1nc(nc(n1)N1CCCCC1)N1CCCCC1
InChI:   InChI=1/C22H31N7O/c1-2-30-19-11-9-18(10-12-19)17-23-27-20-24-21(28-13-5-3-6-14-28)26-22(25-20)29-15-7-4-8-16-29/h9-12,17H,2-8,13-16H2,1H3,(H,24,25,26,27)/b23-17+

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Potential Energy
Epot(MMFF94)=76.2968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.538 g/mol  logS: -5.61816  SlogP: 3.6969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192028  Sterimol/B1: 2.8613  Sterimol/B2: 3.40673  Sterimol/B3: 6.0828
  Sterimol/B4: 7.2109  Sterimol/L: 21.0415 
 
 Surface and Volume Properties
  Accessible surface: 749.511  Positive charged surface: 579.405  Negative charged surface: 170.106  Volume: 410.25
  Hydrophobic surface: 609.14  Hydrophilic surface: 140.371
 
 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.