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ASINEX-ZINC00794978

 MMsINC code: MMs00166591
Type: Tautomer
Formula: C21H19FN2O4
SMILES:   Fc1ccc(cc1)/C(/O)=C\1/C(N(CC2OCCC2)C(=O)C/1=O)c1cccnc1
InChI:   InChI=1/C21H19FN2O4/c22-15-7-5-13(6-8-15)19(25)17-18(14-3-1-9-23-11-14)24(21(27)20(17)26)12-16-4-2-10-28-16/h1,3,5-9,11,16,18,25H,2,4,10,12H2/b19-17-/t16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.391 g/mol  logS: -3.59446  SlogP: 2.9169  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.221895  Sterimol/B1: 2.4122  Sterimol/B2: 3.96603  Sterimol/B3: 5.78641
  Sterimol/B4: 8.08659  Sterimol/L: 15.1694 
 
 Surface and Volume Properties
  Accessible surface: 586.456  Positive charged surface: 376.756  Negative charged surface: 209.701  Volume: 343.875
  Hydrophobic surface: 454.916  Hydrophilic surface: 131.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00166588
ASINEX-ZINC00794978