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ASINEX-ZINC00847165

 MMsINC code: MMs00190852
Type: Neutral
Formula: C22H20N4O2
SMILES:   O1c2n(nc(c2C(C(C#N)=C1N)c1ccccc1OC)C)Cc1ccccc1
InChI:   InChI=1/C22H20N4O2/c1-14-19-20(16-10-6-7-11-18(16)27-2)17(12-23)21(24)28-22(19)26(25-14)13-15-8-4-3-5-9-15/h3-11,20H,13,24H2,1-2H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=93.4904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.428 g/mol  logS: -5.06043  SlogP: 3.733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242847  Sterimol/B1: 2.46773  Sterimol/B2: 2.60398  Sterimol/B3: 7.36481
  Sterimol/B4: 7.98373  Sterimol/L: 14.7397 
 
 Surface and Volume Properties
  Accessible surface: 628.122  Positive charged surface: 393.768  Negative charged surface: 234.353  Volume: 360.5
  Hydrophobic surface: 487.225  Hydrophilic surface: 140.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.