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


PUBCHEM-ZINC03642971

 MMsINC code: MMs03032044
Type: Ionized
Formula: C19H23ClN3O+
SMILES:   Clc1ccc(cc1)Cn1nc(OCCC[NH+](C)C)c2c1cccc2
InChI:   InChI=1/C19H22ClN3O/c1-22(2)12-5-13-24-19-17-6-3-4-7-18(17)23(21-19)14-15-8-10-16(20)11-9-15/h3-4,6-11H,5,12-14H2,1-2H3/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)=55.0049 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: 0.0495009  Sterimol/B1: 3.51706  Sterimol/B2: 4.37403  Sterimol/B3: 5.83852
  Sterimol/B4: 6.19622  Sterimol/L: 17.8731 
 
 Surface and Volume Properties
  Accessible surface: 648.845  Positive charged surface: 430.735  Negative charged surface: 212.211  Volume: 344.75
  Hydrophobic surface: 562.116  Hydrophilic surface: 86.729
 
 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:


MMs03032043
PUBCHEM-ZINC03642971