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PUBCHEM-ZINC02539553

 MMsINC code: MMs02896464
Type: Neutral
Formula: C19H17F3N2O2
SMILES:   FC(F)(F)c1cc(OCC(=O)NCCc2c3c([nH]c2)cccc3)ccc1
InChI:   InChI=1/C19H17F3N2O2/c20-19(21,22)14-4-3-5-15(10-14)26-12-18(25)23-9-8-13-11-24-17-7-2-1-6-16(13)17/h1-7,10-11,24H,8-9,12H2,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.351 g/mol  logS: -4.78365  SlogP: 4.23587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043527  Sterimol/B1: 2.32974  Sterimol/B2: 2.55255  Sterimol/B3: 5.08466
  Sterimol/B4: 6.27726  Sterimol/L: 20.0624 
 
 Surface and Volume Properties
  Accessible surface: 626.6  Positive charged surface: 317.045  Negative charged surface: 304.835  Volume: 319.75
  Hydrophobic surface: 414.813  Hydrophilic surface: 211.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.