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


CHEMBRIDGE-ZINC04988311

 MMsINC code: MMs00820670
Type: Ionized
Formula: C18H21ClNO+
SMILES:   Clc1ccc(Oc2cc(ccc2)C[NH+]2CCCCC2)cc1
InChI:   InChI=1/C18H20ClNO/c19-16-7-9-17(10-8-16)21-18-6-4-5-15(13-18)14-20-11-2-1-3-12-20/h4-10,13H,1-3,11-12,14H2/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)=49.2598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.825 g/mol  logS: -4.50309  SlogP: 3.9675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105916  Sterimol/B1: 2.57096  Sterimol/B2: 3.63551  Sterimol/B3: 3.81721
  Sterimol/B4: 8.19013  Sterimol/L: 15.8147 
 
 Surface and Volume Properties
  Accessible surface: 564.614  Positive charged surface: 358.493  Negative charged surface: 206.121  Volume: 306.375
  Hydrophobic surface: 545.886  Hydrophilic surface: 18.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00820669
CHEMBRIDGE-ZINC04988311