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


PUBCHEM-ZINC06018826

 MMsINC code: MMs03494396
Type: Ionized
Formula: C19H23ClN3O+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCCCC[NH3+])c2cc1
InChI:   InChI=1/C19H22ClN3O/c1-24-14-6-8-17-16(12-14)19(22-10-4-2-3-9-21)15-7-5-13(20)11-18(15)23-17/h5-8,11-12H,2-4,9-10,21H2,1H3,(H,22,23)/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)=76.5966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.866 g/mol  logS: -4.67351  SlogP: 3.8741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339351  Sterimol/B1: 2.28334  Sterimol/B2: 2.92529  Sterimol/B3: 3.13502
  Sterimol/B4: 13.0789  Sterimol/L: 16.0584 
 
 Surface and Volume Properties
  Accessible surface: 633.574  Positive charged surface: 437.637  Negative charged surface: 186.26  Volume: 340
  Hydrophobic surface: 500.433  Hydrophilic surface: 133.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03494395
PUBCHEM-ZINC06018826