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PUBCHEM-ZINC03688077

 MMsINC code: MMs03042499
Type: Ionized
Formula: C21H22F3N2O2+
SMILES:   FC(F)(F)c1cc2c([nH]c(-c3cc4OCCOc4cc3)c2CCCC[NH3+])cc1
InChI:   InChI=1/C21H21F3N2O2/c22-21(23,24)14-5-6-17-16(12-14)15(3-1-2-8-25)20(26-17)13-4-7-18-19(11-13)28-10-9-27-18/h4-7,11-12,26H,1-3,8-10,25H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.413 g/mol  logS: -5.48165  SlogP: 4.50097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850701  Sterimol/B1: 2.58298  Sterimol/B2: 5.32993  Sterimol/B3: 5.73878
  Sterimol/B4: 7.992  Sterimol/L: 16.8981 
 
 Surface and Volume Properties
  Accessible surface: 657.337  Positive charged surface: 424.905  Negative charged surface: 226.999  Volume: 355
  Hydrophobic surface: 430.713  Hydrophilic surface: 226.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs03042498
PUBCHEM-ZINC03688077