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


IBS-ZINC00294013

 MMsINC code: MMs01734507
Type: Ionized
Formula: C18H21ClNO2+
SMILES:   Clc1cc(ccc1)C[NH+]1CCc2cc(OC)c(OC)cc2C1
InChI:   InChI=1/C18H20ClNO2/c1-21-17-9-14-6-7-20(12-15(14)10-18(17)22-2)11-13-4-3-5-16(19)8-13/h3-5,8-10H,6-7,11-12H2,1-2H3/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)=72.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.824 g/mol  logS: -4.01876  SlogP: 3.03117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848928  Sterimol/B1: 3.50879  Sterimol/B2: 4.04217  Sterimol/B3: 4.17983
  Sterimol/B4: 6.88143  Sterimol/L: 15.7827 
 
 Surface and Volume Properties
  Accessible surface: 577.997  Positive charged surface: 401.141  Negative charged surface: 176.857  Volume: 316.25
  Hydrophobic surface: 545.993  Hydrophilic surface: 32.004
 
 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:


MMs01734506
IBS-ZINC00294013