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ASINEX-ZINC04516886

 MMsINC code: MMs00347341
Type: Neutral
Formula: C21H19FN4O3
SMILES:   Fc1ccc(NC(=O)c2cn(nc2-c2cc(OC)c(OC)cc2)CCC#N)cc1
InChI:   InChI=1/C21H19FN4O3/c1-28-18-9-4-14(12-19(18)29-2)20-17(13-26(25-20)11-3-10-23)21(27)24-16-7-5-15(22)6-8-16/h4-9,12-13H,3,11H2,1-2H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.406 g/mol  logS: -4.73513  SlogP: 4.13878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084175  Sterimol/B1: 2.50465  Sterimol/B2: 2.50922  Sterimol/B3: 5.22271
  Sterimol/B4: 14.3561  Sterimol/L: 16.1268 
 
 Surface and Volume Properties
  Accessible surface: 681.852  Positive charged surface: 449.874  Negative charged surface: 231.978  Volume: 365.375
  Hydrophobic surface: 530.896  Hydrophilic surface: 150.956
 
 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.