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ASINEX-ZINC04966720

 MMsINC code: MMs00415526
Type: Neutral
Formula: C23H24N6O2
SMILES:   O1c2cc(ccc2OC1)CNc1nc(nc2n(nnc12)Cc1ccccc1)CCCC
InChI:   InChI=1/C23H24N6O2/c1-2-3-9-20-25-22(24-13-17-10-11-18-19(12-17)31-15-30-18)21-23(26-20)29(28-27-21)14-16-7-5-4-6-8-16/h4-8,10-12H,2-3,9,13-15H2,1H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.485 g/mol  logS: -5.54115  SlogP: 4.48577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830342  Sterimol/B1: 2.51202  Sterimol/B2: 3.47043  Sterimol/B3: 4.87499
  Sterimol/B4: 11.2525  Sterimol/L: 18.9206 
 
 Surface and Volume Properties
  Accessible surface: 729.423  Positive charged surface: 485.554  Negative charged surface: 243.869  Volume: 400.375
  Hydrophobic surface: 552.1  Hydrophilic surface: 177.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.