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PUBCHEM-ZINC01412311

 MMsINC code: MMs02802460
Type: Neutral
Formula: C21H21F3N2O2
SMILES:   FC(F)(F)c1ccc(cc1)CNC(=O)C(N1C(CC1=O)c1ccccc1)(C)C
InChI:   InChI=1/C21H21F3N2O2/c1-20(2,26-17(12-18(26)27)15-6-4-3-5-7-15)19(28)25-13-14-8-10-16(11-9-14)21(22,23)24/h3-11,17H,12-13H2,1-2H3,(H,25,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.405 g/mol  logS: -5.10722  SlogP: 4.7472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132198  Sterimol/B1: 2.27616  Sterimol/B2: 4.23886  Sterimol/B3: 4.61194
  Sterimol/B4: 8.31447  Sterimol/L: 16.6724 
 
 Surface and Volume Properties
  Accessible surface: 623.026  Positive charged surface: 280.24  Negative charged surface: 306.055  Volume: 354.25
  Hydrophobic surface: 427.82  Hydrophilic surface: 195.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.