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ASINEX-ZINC05000339

 MMsINC code: MMs00429360
Type: Neutral
Formula: C22H22N4O2
SMILES:   O(C)c1ccccc1NC(=O)c1cn(nc1-c1cc(C)c(cc1)C)CCC#N
InChI:   InChI=1/C22H22N4O2/c1-15-9-10-17(13-16(15)2)21-18(14-26(25-21)12-6-11-23)22(27)24-19-7-4-5-8-20(19)28-3/h4-5,7-10,13-14H,6,12H2,1-3H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -5.33761  SlogP: 4.60792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466445  Sterimol/B1: 2.21149  Sterimol/B2: 2.45679  Sterimol/B3: 4.08267
  Sterimol/B4: 13.4474  Sterimol/L: 16.1551 
 
 Surface and Volume Properties
  Accessible surface: 689.284  Positive charged surface: 448.684  Negative charged surface: 240.601  Volume: 370.75
  Hydrophobic surface: 550.63  Hydrophilic surface: 138.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.