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PUBCHEM-ZINC03688039

 MMsINC code: MMs03042459
Type: Ionized
Formula: C20H21ClF3N2O+
SMILES:   Clc1cc(-c2[nH]c3c(cc(cc3)C(F)(F)F)c2CCCC[NH3+])c(OC)cc1
InChI:   InChI=1/C20H20ClF3N2O/c1-27-18-8-6-13(21)11-16(18)19-14(4-2-3-9-25)15-10-12(20(22,23)24)5-7-17(15)26-19/h5-8,10-11,26H,2-4,9,25H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.848 g/mol  logS: -6.01672  SlogP: 5.39177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220437  Sterimol/B1: 2.39718  Sterimol/B2: 3.13986  Sterimol/B3: 8.62024
  Sterimol/B4: 9.83006  Sterimol/L: 15.1431 
 
 Surface and Volume Properties
  Accessible surface: 657.705  Positive charged surface: 386.592  Negative charged surface: 266.455  Volume: 356.375
  Hydrophobic surface: 449.842  Hydrophilic surface: 207.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03042458
PUBCHEM-ZINC03688039