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ENAMINE-ZINC03256635

 MMsINC code: MMs01333876
Type: Neutral
Formula: C17H25F3N2O
SMILES:   FC(F)(F)c1ccc(cc1)C(=O)NC(CCCN(CC)CC)C
InChI:   InChI=1/C17H25F3N2O/c1-4-22(5-2)12-6-7-13(3)21-16(23)14-8-10-15(11-9-14)17(18,19)20/h8-11,13H,4-7,12H2,1-3H3,(H,21,23)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.394 g/mol  logS: -3.87062  SlogP: 4.2572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129094  Sterimol/B1: 2.09021  Sterimol/B2: 3.17906  Sterimol/B3: 6.66566
  Sterimol/B4: 8.15265  Sterimol/L: 15.4571 
 
 Surface and Volume Properties
  Accessible surface: 614.551  Positive charged surface: 359.505  Negative charged surface: 255.045  Volume: 318.625
  Hydrophobic surface: 413.036  Hydrophilic surface: 201.515
 
 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


MMs01333877
ENAMINE-ZINC03256635