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


IBS-ZINC06703447

 MMsINC code: MMs01966339
Type: Ionized
Formula: C20H26ClN2O2+
SMILES:   Clc1cc(C[NH2+]CCN2CCOCC2)c(OCc2ccccc2)cc1
InChI:   InChI=1/C20H25ClN2O2/c21-19-6-7-20(25-16-17-4-2-1-3-5-17)18(14-19)15-22-8-9-23-10-12-24-13-11-23/h1-7,14,22H,8-13,15-16H2/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)=76.8299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.893 g/mol  logS: -3.84293  SlogP: 2.8474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104018  Sterimol/B1: 2.097  Sterimol/B2: 3.61951  Sterimol/B3: 3.96317
  Sterimol/B4: 8.02909  Sterimol/L: 16.6399 
 
 Surface and Volume Properties
  Accessible surface: 612.854  Positive charged surface: 425.099  Negative charged surface: 187.755  Volume: 359.625
  Hydrophobic surface: 568.697  Hydrophilic surface: 44.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01966338
IBS-ZINC06703447