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ASINEX-ZINC04968057

 MMsINC code: MMs00416919
Type: Neutral
Formula: C22H22N6O2
SMILES:   O1c2cc(ccc2OC1)CNc1nc(nc2n(nnc12)Cc1ccccc1)CCC
InChI:   InChI=1/C22H22N6O2/c1-2-6-19-24-21(23-12-16-9-10-17-18(11-16)30-14-29-17)20-22(25-19)28(27-26-20)13-15-7-4-3-5-8-15/h3-5,7-11H,2,6,12-14H2,1H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.458 g/mol  logS: -5.02593  SlogP: 4.09567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757524  Sterimol/B1: 2.07695  Sterimol/B2: 3.98106  Sterimol/B3: 4.30731
  Sterimol/B4: 10.6782  Sterimol/L: 18.9085 
 
 Surface and Volume Properties
  Accessible surface: 699.839  Positive charged surface: 458.277  Negative charged surface: 241.561  Volume: 385.5
  Hydrophobic surface: 522.375  Hydrophilic surface: 177.464
 
 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.