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


PUBCHEM-ZINC03640667

 MMsINC code: MMs03031160
Type: Ionized
Formula: C19H23ClN3O+
SMILES:   Clc1cc2n(nc(OCCC[NH+](C)C)c2cc1)Cc1ccccc1
InChI:   InChI=1/C19H22ClN3O/c1-22(2)11-6-12-24-19-17-10-9-16(20)13-18(17)23(21-19)14-15-7-4-3-5-8-15/h3-5,7-10,13H,6,11-12,14H2,1-2H3/p+1

Download   format file 
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)=54.6949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.866 g/mol  logS: -4.50071  SlogP: 2.9178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604777  Sterimol/B1: 2.97834  Sterimol/B2: 3.715  Sterimol/B3: 4.69385
  Sterimol/B4: 7.59472  Sterimol/L: 17.8829 
 
 Surface and Volume Properties
  Accessible surface: 650.084  Positive charged surface: 430.348  Negative charged surface: 213.258  Volume: 344.25
  Hydrophobic surface: 564.516  Hydrophilic surface: 85.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03031159
PUBCHEM-ZINC03640667