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ASINEX-ZINC00940018

 MMsINC code: MMs00226363
Type: Neutral
Formula: C24H22N2O2
SMILES:   O=C1CC(CC(=O)C1=Cc1cn(nc1-c1ccccc1)-c1ccccc1)(C)C
InChI:   InChI=1/C24H22N2O2/c1-24(2)14-21(27)20(22(28)15-24)13-18-16-26(19-11-7-4-8-12-19)25-23(18)17-9-5-3-6-10-17/h3-13,16H,14-15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.452 g/mol  logS: -6.23053  SlogP: 4.8809  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0557306  Sterimol/B1: 2.09537  Sterimol/B2: 4.82124  Sterimol/B3: 6.37225
  Sterimol/B4: 8.68711  Sterimol/L: 14.9287 
 
 Surface and Volume Properties
  Accessible surface: 636.503  Positive charged surface: 335.895  Negative charged surface: 300.608  Volume: 368.25
  Hydrophobic surface: 525.797  Hydrophilic surface: 110.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.