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ENAMINE-ZINC03206168

 MMsINC code: MMs01306027
Type: Neutral
Formula: C21H23F3N2O2
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)NC(C(N1CCOCC1)c1ccccc1)C
InChI:   InChI=1/C21H23F3N2O2/c1-15(25-20(27)17-8-5-9-18(14-17)21(22,23)24)19(16-6-3-2-4-7-16)26-10-12-28-13-11-26/h2-9,14-15,19H,10-13H2,1H3,(H,25,27)/t15-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.421 g/mol  logS: -4.87204  SlogP: 4.3042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124013  Sterimol/B1: 2.16977  Sterimol/B2: 2.98817  Sterimol/B3: 5.27669
  Sterimol/B4: 8.2257  Sterimol/L: 17.3011 
 
 Surface and Volume Properties
  Accessible surface: 621.668  Positive charged surface: 347.32  Negative charged surface: 274.347  Volume: 358.5
  Hydrophobic surface: 458.989  Hydrophilic surface: 162.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01306028
ENAMINE-ZINC03206168