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ASINEX-ZINC00813568

 MMsINC code: MMs00176989
Type: Tautomer
Formula: C22H19FN2O3
SMILES:   Fc1ccc(cc1)C\1N(CCc2c3c([nH]c2)cccc3)C(=O)C(=O)/C/1=C(\O)/C
InChI:   InChI=1/C22H19FN2O3/c1-13(26)19-20(14-6-8-16(23)9-7-14)25(22(28)21(19)27)11-10-15-12-24-18-5-3-2-4-17(15)18/h2-9,12,20,24,26H,10-11H2,1H3/b19-13+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.322 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: 0.072433  Sterimol/B1: 3.17518  Sterimol/B2: 3.55209  Sterimol/B3: 4.18315
  Sterimol/B4: 7.92868  Sterimol/L: 16.734 
 
 Surface and Volume Properties
  Accessible surface: 594.613  Positive charged surface: 310.923  Negative charged surface: 278.538  Volume: 348.875
  Hydrophobic surface: 454.669  Hydrophilic surface: 139.944
 
 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:


MMs00176986
ASINEX-ZINC00813568