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ASINEX-ZINC04199554

 MMsINC code: MMs00317464
Type: Neutral
Formula: C22H28N8
SMILES:   [nH]1cc(c2c1cccc2)\C=N\Nc1nc(nc(n1)N1CCCCC1)N1CCCCC1
InChI:   InChI=1/C22H28N8/c1-5-11-29(12-6-1)21-25-20(26-22(27-21)30-13-7-2-8-14-30)28-24-16-17-15-23-19-10-4-3-9-18(17)19/h3-4,9-10,15-16,23H,1-2,5-8,11-14H2,(H,25,26,27,28)/b24-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.522 g/mol  logS: -5.53047  SlogP: 3.7795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301928  Sterimol/B1: 2.91527  Sterimol/B2: 3.61882  Sterimol/B3: 6.46645
  Sterimol/B4: 7.10619  Sterimol/L: 18.6813 
 
 Surface and Volume Properties
  Accessible surface: 687.481  Positive charged surface: 505.82  Negative charged surface: 175.818  Volume: 397.75
  Hydrophobic surface: 531.939  Hydrophilic surface: 155.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.