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ASINEX-ZINC05000351

 MMsINC code: MMs00429372
Type: Neutral
Formula: C21H20N4O3
SMILES:   O(C)c1ccccc1NC(=O)c1cn(nc1-c1ccc(OC)cc1)CCC#N
InChI:   InChI=1/C21H20N4O3/c1-27-16-10-8-15(9-11-16)20-17(14-25(24-20)13-5-12-22)21(26)23-18-6-3-4-7-19(18)28-2/h3-4,6-11,14H,5,13H2,1-2H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.416 g/mol  logS: -4.44015  SlogP: 3.99968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562095  Sterimol/B1: 2.3962  Sterimol/B2: 2.51018  Sterimol/B3: 4.01
  Sterimol/B4: 14.5289  Sterimol/L: 14.826 
 
 Surface and Volume Properties
  Accessible surface: 678.429  Positive charged surface: 464.956  Negative charged surface: 213.472  Volume: 363.25
  Hydrophobic surface: 532.846  Hydrophilic surface: 145.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.