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IBS-ZINC02272309

 MMsINC code: MMs01820583
Type: Neutral
Formula: C19H20F3N3O4
SMILES:   FC(F)(F)C(Nc1nccc(c1)C)(NC(=O)c1ccc(OC)cc1)C(OCC)=O
InChI:   InChI=1/C19H20F3N3O4/c1-4-29-17(27)18(19(20,21)22,24-15-11-12(2)9-10-23-15)25-16(26)13-5-7-14(28-3)8-6-13/h5-11H,4H2,1-3H3,(H,23,24)(H,25,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.38 g/mol  logS: -4.57356  SlogP: 3.48212  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156976  Sterimol/B1: 2.48522  Sterimol/B2: 3.7094  Sterimol/B3: 6.19718
  Sterimol/B4: 7.5081  Sterimol/L: 16.5747 
 
 Surface and Volume Properties
  Accessible surface: 636.83  Positive charged surface: 395.194  Negative charged surface: 241.636  Volume: 354
  Hydrophobic surface: 459.877  Hydrophilic surface: 176.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.