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ENAMINE-ZINC05262240

 MMsINC code: MMs01603585
Type: Ionized
Formula: C20H25F3N3O2+
SMILES:   FC(F)(F)c1ccc(nc1)N1CC[NH+](CC1)CC(O)COc1ccc(cc1)C
InChI:   InChI=1/C20H24F3N3O2/c1-15-2-5-18(6-3-15)28-14-17(27)13-25-8-10-26(11-9-25)19-7-4-16(12-24-19)20(21,22)23/h2-7,12,17,27H,8-11,13-14H2,1H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.433 g/mol  logS: -3.5604  SlogP: 1.86512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256748  Sterimol/B1: 3.15635  Sterimol/B2: 3.62528  Sterimol/B3: 3.67859
  Sterimol/B4: 3.88896  Sterimol/L: 22.8133 
 
 Surface and Volume Properties
  Accessible surface: 677.021  Positive charged surface: 439.99  Negative charged surface: 237.032  Volume: 367.75
  Hydrophobic surface: 500.456  Hydrophilic surface: 176.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01603584
ENAMINE-ZINC05262240