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IFLAB-ZINC02692930

 MMsINC code: MMs01994198
Type: Neutral
Formula: C22H19F3N3+
SMILES:   FC(F)(F)c1ccc(cc1)C(Nc1[nH+]cccc1)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C22H18F3N3/c1-14-20(17-6-2-3-7-18(17)27-14)21(28-19-8-4-5-13-26-19)15-9-11-16(12-10-15)22(23,24)25/h2-13,21,27H,1H3,(H,26,28)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.409 g/mol  logS: -5.40571  SlogP: 5.91772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245428  Sterimol/B1: 2.48449  Sterimol/B2: 5.53682  Sterimol/B3: 6.54038
  Sterimol/B4: 7.18006  Sterimol/L: 15.3579 
 
 Surface and Volume Properties
  Accessible surface: 615.144  Positive charged surface: 323.254  Negative charged surface: 289.98  Volume: 353.375
  Hydrophobic surface: 434.904  Hydrophilic surface: 180.24
 
 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


MMs01994199
IFLAB-ZINC02692930