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ASINEX-ZINC04516888

 MMsINC code: MMs00347343
Type: Neutral
Formula: C22H22N4O4
SMILES:   O(C)c1ccccc1NC(=O)c1cn(nc1-c1cc(OC)c(OC)cc1)CCC#N
InChI:   InChI=1/C22H22N4O4/c1-28-18-8-5-4-7-17(18)24-22(27)16-14-26(12-6-11-23)25-21(16)15-9-10-19(29-2)20(13-15)30-3/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)=123.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.442 g/mol  logS: -4.49053  SlogP: 4.00828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667916  Sterimol/B1: 3.01174  Sterimol/B2: 4.50686  Sterimol/B3: 8.03257
  Sterimol/B4: 8.75289  Sterimol/L: 16.8932 
 
 Surface and Volume Properties
  Accessible surface: 722.952  Positive charged surface: 524.488  Negative charged surface: 198.464  Volume: 388.875
  Hydrophobic surface: 569.38  Hydrophilic surface: 153.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.