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ENAMINE-ZINC03288915

 MMsINC code: MMs01352079
Type: Ionized
Formula: C14H18F6N3O+
SMILES:   FC(F)(F)c1cc(cc(NC(=O)CNCC[NH+](C)C)c1)C(F)(F)F
InChI:   InChI=1/C14H17F6N3O/c1-23(2)4-3-21-8-12(24)22-11-6-9(13(15,16)17)5-10(7-11)14(18,19)20/h5-7,21H,3-4,8H2,1-2H3,(H,22,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.306 g/mol  logS: -3.34051  SlogP: 2.0198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387747  Sterimol/B1: 2.55245  Sterimol/B2: 4.84761  Sterimol/B3: 4.90456
  Sterimol/B4: 5.06791  Sterimol/L: 17.3953 
 
 Surface and Volume Properties
  Accessible surface: 588.028  Positive charged surface: 321.392  Negative charged surface: 266.636  Volume: 294.375
  Hydrophobic surface: 262.745  Hydrophilic surface: 325.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01352078
ENAMINE-ZINC03288915