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ASINEX-ZINC04964447

 MMsINC code: MMs00413901
Type: Neutral
Formula: C22H20N4O
SMILES:   O=C(NCCNc1nc2c(cc1C#N)cc(cc2)C)\C=C\c1ccccc1
InChI:   InChI=1/C22H20N4O/c1-16-7-9-20-18(13-16)14-19(15-23)22(26-20)25-12-11-24-21(27)10-8-17-5-3-2-4-6-17/h2-10,13-14H,11-12H2,1H3,(H,24,27)(H,25,26)/b10-8+

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Potential Energy
Epot(MMFF94)=78.2442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.429 g/mol  logS: -5.35228  SlogP: 3.6564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00299931  Sterimol/B1: 2.37623  Sterimol/B2: 2.51218  Sterimol/B3: 2.77993
  Sterimol/B4: 8.89839  Sterimol/L: 22.0774 
 
 Surface and Volume Properties
  Accessible surface: 680.949  Positive charged surface: 388.756  Negative charged surface: 286.883  Volume: 357.75
  Hydrophobic surface: 525.309  Hydrophilic surface: 155.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.