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ASINEX-ZINC04595686

 MMsINC code: MMs00354636
Type: Neutral
Formula: C23H20N4O
SMILES:   Oc1ccc2c(cccc2)c1\C=N\Nc1nc(nc(C)c1C)-c1ccccc1
InChI:   InChI=1/C23H20N4O/c1-15-16(2)25-23(18-9-4-3-5-10-18)26-22(15)27-24-14-20-19-11-7-6-8-17(19)12-13-21(20)28/h3-14,28H,1-2H3,(H,25,26,27)/b24-14+

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Potential Energy
Epot(MMFF94)=113.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.44 g/mol  logS: -6.89648  SlogP: 5.06524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00439064  Sterimol/B1: 2.09184  Sterimol/B2: 2.51052  Sterimol/B3: 2.52444
  Sterimol/B4: 10.5721  Sterimol/L: 17.7348 
 
 Surface and Volume Properties
  Accessible surface: 646.947  Positive charged surface: 370.232  Negative charged surface: 261.05  Volume: 364.125
  Hydrophobic surface: 565.747  Hydrophilic surface: 81.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.