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ASINEX-ZINC00638235

 MMsINC code: MMs00144444
Type: Neutral
Formula: C26H20N4O
SMILES:   Oc1ccc(NC=2n3c(nc4c3cccc4)C(C#N)=C(C)C=2Cc2ccccc2)cc1
InChI:   InChI=1/C26H20N4O/c1-17-21(15-18-7-3-2-4-8-18)25(28-19-11-13-20(31)14-12-19)30-24-10-6-5-9-23(24)29-26(30)22(17)16-27/h2-14,28,31H,15H2,1H3

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Potential Energy
Epot(MMFF94)=147.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.473 g/mol  logS: -6.57113  SlogP: 5.57595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222071  Sterimol/B1: 2.3315  Sterimol/B2: 5.3037  Sterimol/B3: 6.29299
  Sterimol/B4: 7.29385  Sterimol/L: 14.5884 
 
 Surface and Volume Properties
  Accessible surface: 638.242  Positive charged surface: 348.64  Negative charged surface: 289.602  Volume: 390.875
  Hydrophobic surface: 491.829  Hydrophilic surface: 146.413
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.