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ASINEX-ZINC04895255

 MMsINC code: MMs00397636
Type: Neutral
Formula: C19H20F3N4+
SMILES:   FC(F)(F)c1cc2nnn(c2cc1)C1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C19H19F3N4/c20-19(21,22)15-6-7-18-17(12-15)23-24-26(18)16-8-10-25(11-9-16)13-14-4-2-1-3-5-14/h1-7,12,16H,8-11,13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.391 g/mol  logS: -4.301  SlogP: 3.5435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753979  Sterimol/B1: 2.42698  Sterimol/B2: 3.38746  Sterimol/B3: 4.62162
  Sterimol/B4: 5.32269  Sterimol/L: 18.5682 
 
 Surface and Volume Properties
  Accessible surface: 599.948  Positive charged surface: 314.59  Negative charged surface: 285.358  Volume: 330
  Hydrophobic surface: 429.759  Hydrophilic surface: 170.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs00397637
ASINEX-ZINC04895255