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ENAMINE-ZINC06590423

 MMsINC code: MMs01681626
Type: Neutral
Formula: C17H24F3N5O2
SMILES:   FC(F)(F)c1ccc(nc1)N1CCN(CC1)CC(=O)NC(=O)NC(CC)C
InChI:   InChI=1/C17H24F3N5O2/c1-3-12(2)22-16(27)23-15(26)11-24-6-8-25(9-7-24)14-5-4-13(10-21-14)17(18,19)20/h4-5,10,12H,3,6-9,11H2,1-2H3,(H2,22,23,26,27)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=111.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.406 g/mol  logS: -2.72598  SlogP: 2.1582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342824  Sterimol/B1: 2.46512  Sterimol/B2: 3.66626  Sterimol/B3: 4.90604
  Sterimol/B4: 5.25303  Sterimol/L: 20.9473 
 
 Surface and Volume Properties
  Accessible surface: 655.126  Positive charged surface: 433.904  Negative charged surface: 221.221  Volume: 344
  Hydrophobic surface: 402.473  Hydrophilic surface: 252.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01681627
ENAMINE-ZINC06590423