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ASINEX-ZINC00626412

 MMsINC code: MMs00142721
Type: Tautomer
Formula: C22H19FN2O3
SMILES:   Fc1cc(ccc1)C\1N(CCc2c3c([nH]c2)cccc3)C(=O)C(=O)/C/1=C(/O)\C
InChI:   InChI=1/C22H19FN2O3/c1-13(26)19-20(14-5-4-6-16(23)11-14)25(22(28)21(19)27)10-9-15-12-24-18-8-3-2-7-17(15)18/h2-8,11-12,20,24,26H,9-10H2,1H3/b19-13-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.403 g/mol  logS: -4.51631  SlogP: 3.92957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114079  Sterimol/B1: 2.40577  Sterimol/B2: 5.08041  Sterimol/B3: 5.79472
  Sterimol/B4: 6.48761  Sterimol/L: 16.3087 
 
 Surface and Volume Properties
  Accessible surface: 603.048  Positive charged surface: 312.816  Negative charged surface: 285.788  Volume: 350.625
  Hydrophobic surface: 447.455  Hydrophilic surface: 155.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00142719
ASINEX-ZINC00626412