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ENAMINE-ZINC03406741

 MMsINC code: MMs01423261
Type: Neutral
Formula: C18H17F3N3O3+
SMILES:   FC(F)(F)c1ccc([nH+]c1)N1CCN(CC1)C(=O)c1cc2OCOc2cc1
InChI:   InChI=1/C18H16F3N3O3/c19-18(20,21)13-2-4-16(22-10-13)23-5-7-24(8-6-23)17(25)12-1-3-14-15(9-12)27-11-26-14/h1-4,9-10H,5-8,11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.346 g/mol  logS: -3.33599  SlogP: 2.5221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437331  Sterimol/B1: 2.70768  Sterimol/B2: 3.31203  Sterimol/B3: 4.5445
  Sterimol/B4: 6.11231  Sterimol/L: 18.2709 
 
 Surface and Volume Properties
  Accessible surface: 590.035  Positive charged surface: 357.958  Negative charged surface: 232.078  Volume: 321.5
  Hydrophobic surface: 356.499  Hydrophilic surface: 233.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01423262
ENAMINE-ZINC03406741