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PUBCHEM-ZINC06713684

 MMsINC code: MMs03847622
Type: Neutral
Formula: C21H23F3N2O2
SMILES:   FC(F)(F)c1ccc(cc1)C(N1CCCCC1C(O)=O)c1ncc(cc1)CC
InChI:   InChI=1/C21H23F3N2O2/c1-2-14-6-11-17(25-13-14)19(26-12-4-3-5-18(26)20(27)28)15-7-9-16(10-8-15)21(22,23)24/h6-11,13,18-19H,2-5,12H2,1H3,(H,27,28)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.421 g/mol  logS: -4.40124  SlogP: 5.09827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184978  Sterimol/B1: 2.9877  Sterimol/B2: 4.88662  Sterimol/B3: 5.58438
  Sterimol/B4: 7.69864  Sterimol/L: 13.6758 
 
 Surface and Volume Properties
  Accessible surface: 614.033  Positive charged surface: 369.019  Negative charged surface: 245.014  Volume: 354.75
  Hydrophobic surface: 425.514  Hydrophilic surface: 188.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.