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PUBCHEM-ZINC05614104

 MMsINC code: MMs03324849
Type: Neutral
Formula: C21H21F3N2O3
SMILES:   FC(F)(F)C1(O)NC(=O)NC(C1C(=O)c1ccccc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H21F3N2O3/c1-12(2)13-8-10-14(11-9-13)17-16(18(27)15-6-4-3-5-7-15)20(29,21(22,23)24)26-19(28)25-17/h3-12,16-17,29H,1-2H3,(H2,25,26,28)/t16-,17+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.404 g/mol  logS: -5.81757  SlogP: 4.4293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109549  Sterimol/B1: 3.28634  Sterimol/B2: 4.282  Sterimol/B3: 5.35098
  Sterimol/B4: 6.31042  Sterimol/L: 16.9777 
 
 Surface and Volume Properties
  Accessible surface: 603.169  Positive charged surface: 319.345  Negative charged surface: 283.824  Volume: 352.875
  Hydrophobic surface: 375.496  Hydrophilic surface: 227.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.