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ENAMINE-ZINC02708437

 MMsINC code: MMs01286142
Type: Neutral
Formula: C23H21F3N3+
SMILES:   FC(F)(F)c1ccc(cc1)C(Nc1[nH+]cccc1C)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C23H20F3N3/c1-14-6-5-13-27-22(14)29-21(16-9-11-17(12-10-16)23(24,25)26)20-15(2)28-19-8-4-3-7-18(19)20/h3-13,21,28H,1-2H3,(H,27,29)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.436 g/mol  logS: -5.56618  SlogP: 6.22614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.36977  Sterimol/B1: 2.28208  Sterimol/B2: 4.23494  Sterimol/B3: 6.39321
  Sterimol/B4: 11.2513  Sterimol/L: 14.6671 
 
 Surface and Volume Properties
  Accessible surface: 642.943  Positive charged surface: 338.332  Negative charged surface: 301.349  Volume: 371.5
  Hydrophobic surface: 483.576  Hydrophilic surface: 159.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01286143
ENAMINE-ZINC02708437