logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC03686840

 MMsINC code: MMs03041681
Type: Ionized
Formula: C19H20Cl3N2O+
SMILES:   Clc1c2[nH]c(-c3cc(Cl)ccc3OC)c(c2ccc1Cl)CCCC[NH3+]
InChI:   InChI=1/C19H19Cl3N2O/c1-25-16-8-5-11(20)10-14(16)18-12(4-2-3-9-23)13-6-7-15(21)17(22)19(13)24-18/h5-8,10,24H,2-4,9,23H2,1H3/p+1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=54.3288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.741 g/mol  logS: -6.42875  SlogP: 5.36827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251426  Sterimol/B1: 2.37462  Sterimol/B2: 3.14053  Sterimol/B3: 8.43421
  Sterimol/B4: 9.45673  Sterimol/L: 15.1506 
 
 Surface and Volume Properties
  Accessible surface: 654.639  Positive charged surface: 376.967  Negative charged surface: 273.305  Volume: 358
  Hydrophobic surface: 556.83  Hydrophilic surface: 97.809
 
 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
  search links for this molecule:  
   
Parent related molecule:


MMs03041680
PUBCHEM-ZINC03686840