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ENAMINE-ZINC03215665

 MMsINC code: MMs01309756
Type: Neutral
Formula: C21H23F3N2O2
SMILES:   FC(F)(F)c1ccc(cc1)C(=O)NC(C(N1CCOCC1)c1ccccc1)C
InChI:   InChI=1/C21H23F3N2O2/c1-15(25-20(27)17-7-9-18(10-8-17)21(22,23)24)19(16-5-3-2-4-6-16)26-11-13-28-14-12-26/h2-10,15,19H,11-14H2,1H3,(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)=134.165 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: 0.111634  Sterimol/B1: 2.20829  Sterimol/B2: 3.17893  Sterimol/B3: 4.99652
  Sterimol/B4: 8.37592  Sterimol/L: 17.6579 
 
 Surface and Volume Properties
  Accessible surface: 623.202  Positive charged surface: 350.439  Negative charged surface: 272.763  Volume: 355.25
  Hydrophobic surface: 460.746  Hydrophilic surface: 162.456
 
 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


MMs01309757
ENAMINE-ZINC03215665