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


PUBCHEM-ZINC00207017

 MMsINC code: MMs02639455
Type: Ionized
Formula: C19H24ClN2O2+
SMILES:   Clc1cc(N2CC[NH+](CC2)Cc2cc(OC)ccc2OC)ccc1
InChI:   InChI=1/C19H23ClN2O2/c1-23-18-6-7-19(24-2)15(12-18)14-21-8-10-22(11-9-21)17-5-3-4-16(20)13-17/h3-7,12-13H,8-11,14H2,1-2H3/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)=103.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.866 g/mol  logS: -3.93758  SlogP: 2.5287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821581  Sterimol/B1: 2.47071  Sterimol/B2: 2.51662  Sterimol/B3: 5.27402
  Sterimol/B4: 8.06384  Sterimol/L: 18.0806 
 
 Surface and Volume Properties
  Accessible surface: 620.771  Positive charged surface: 442.073  Negative charged surface: 178.697  Volume: 344.125
  Hydrophobic surface: 579.407  Hydrophilic surface: 41.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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
  search links for this molecule:  
   
Parent related molecule:


MMs02639454
PUBCHEM-ZINC00207017