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ASINEX-ZINC00812385

 MMsINC code: MMs00176017
Type: Neutral
Formula: C22H25N5O2
SMILES:   O1CCN(CC1)c1ccc(Nc2nc(nc3c2cccc3)N2CCOCC2)cc1
InChI:   InChI=1/C22H25N5O2/c1-2-4-20-19(3-1)21(25-22(24-20)27-11-15-29-16-12-27)23-17-5-7-18(8-6-17)26-9-13-28-14-10-26/h1-8H,9-16H2,(H,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.475 g/mol  logS: -5.10552  SlogP: 3.0466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576954  Sterimol/B1: 2.55568  Sterimol/B2: 3.5966  Sterimol/B3: 3.66974
  Sterimol/B4: 10.3498  Sterimol/L: 17.0237 
 
 Surface and Volume Properties
  Accessible surface: 659.521  Positive charged surface: 500.091  Negative charged surface: 154.24  Volume: 376.25
  Hydrophobic surface: 575.158  Hydrophilic surface: 84.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.