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ASINEX-ZINC04968040

MMsINC code: MMs00416905

Type: Neutral
Formula: C22H24N6O2
SMILES:   O(C)c1cc(ccc1OC)CCNc1nc(nc2n(nnc12)Cc1ccccc1)C
InChI:   InChI=1/C22H24N6O2/c1-15-24-21(23-12-11-16-9-10-18(29-2)19(13-16)30-3)20-22(25-15)28(27-26-20)14-17-7-5-4-6-8-17/h4-10,13H,11-12,14H2,1-3H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=112.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.474 g/mol  logS: -4.51607  SlogP: 3.51619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781537  Sterimol/B1: 2.08909  Sterimol/B2: 2.20843  Sterimol/B3: 7.25614
  Sterimol/B4: 7.61775  Sterimol/L: 20.6794 
 
 Surface and Volume Properties
  Accessible surface: 725.373  Positive charged surface: 516.841  Negative charged surface: 208.532  Volume: 390.125
  Hydrophobic surface: 601.634  Hydrophilic surface: 123.739
 
 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.