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ENAMINE-ZINC03178627

MMsINC code: MMs01296734

Type: Neutral
Formula: C21H17F3N2O2
SMILES:   FC(F)(F)c1ccccc1N1C(=O)/C(/c2c(cccc2)C1=O)=C\N1CCCC1
InChI:   InChI=1/C21H17F3N2O2/c22-21(23,24)17-9-3-4-10-18(17)26-19(27)15-8-2-1-7-14(15)16(20(26)28)13-25-11-5-6-12-25/h1-4,7-10,13H,5-6,11-12H2/b16-13+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=1464.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.373 g/mol  logS: -5.54757  SlogP: 4.6406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125978  Sterimol/B1: 3.34088  Sterimol/B2: 4.16505  Sterimol/B3: 4.41925
  Sterimol/B4: 7.42152  Sterimol/L: 15.3022 
 
 Surface and Volume Properties
  Accessible surface: 577.607  Positive charged surface: 310.598  Negative charged surface: 267.009  Volume: 335.25
  Hydrophobic surface: 446.662  Hydrophilic surface: 130.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.