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PUBCHEM-ZINC03741188

 MMsINC code: MMs03066779
Type: Ionized
Formula: C19H19ClF3N2O+
SMILES:   Clc1cc(ccc1)-c1[nH]c2c(cc(OC(F)(F)F)cc2)c1CCCC[NH3+]
InChI:   InChI=1/C19H18ClF3N2O/c20-13-5-3-4-12(10-13)18-15(6-1-2-9-24)16-11-14(26-19(21,22)23)7-8-17(16)25-18/h3-5,7-8,10-11,25H,1-2,6,9,24H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.821 g/mol  logS: -6.09912  SlogP: 5.37137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851839  Sterimol/B1: 2.15222  Sterimol/B2: 2.40507  Sterimol/B3: 5.80305
  Sterimol/B4: 9.68601  Sterimol/L: 14.7317 
 
 Surface and Volume Properties
  Accessible surface: 632.852  Positive charged surface: 341.866  Negative charged surface: 286.354  Volume: 339.25
  Hydrophobic surface: 414.594  Hydrophilic surface: 218.258
 
 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:


MMs03066778
PUBCHEM-ZINC03741188