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ASINEX-ZINC05007742

 MMsINC code: MMs00435005
Type: Neutral
Formula: C22H24N4O
SMILES:   O1CCN(CC1)c1ccc(cc1)\C=N\Nc1nc2c(cccc2C)c(c1)C
InChI:   InChI=1/C22H24N4O/c1-16-4-3-5-20-17(2)14-21(24-22(16)20)25-23-15-18-6-8-19(9-7-18)26-10-12-27-13-11-26/h3-9,14-15H,10-13H2,1-2H3,(H,24,25)/b23-15+

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Potential Energy
Epot(MMFF94)=174.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.461 g/mol  logS: -4.75999  SlogP: 4.13424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116106  Sterimol/B1: 2.76989  Sterimol/B2: 2.87756  Sterimol/B3: 3.18588
  Sterimol/B4: 7.88304  Sterimol/L: 18.8819 
 
 Surface and Volume Properties
  Accessible surface: 662.183  Positive charged surface: 453.181  Negative charged surface: 203.692  Volume: 363.75
  Hydrophobic surface: 567.382  Hydrophilic surface: 94.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.