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ASINEX-ZINC05003238

 MMsINC code: MMs00432707
Type: Neutral
Formula: C20H28N6O
SMILES:   O1CCN(CC1)c1nc(nc(N\N=C\c2ccc(N(CC)CC)cc2)c1)C
InChI:   InChI=1/C20H28N6O/c1-4-25(5-2)18-8-6-17(7-9-18)15-21-24-19-14-20(23-16(3)22-19)26-10-12-27-13-11-26/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,22,23,24)/b21-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.485 g/mol  logS: -3.3253  SlogP: 2.91382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179441  Sterimol/B1: 2.07817  Sterimol/B2: 3.02038  Sterimol/B3: 4.34851
  Sterimol/B4: 6.92739  Sterimol/L: 20.6037 
 
 Surface and Volume Properties
  Accessible surface: 705.838  Positive charged surface: 534.216  Negative charged surface: 171.622  Volume: 376.5
  Hydrophobic surface: 538.454  Hydrophilic surface: 167.384
 
 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.