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


NCID-ZINC01706245

 MMsINC code: MMs02334611
Type: Ionized
Formula: C18H25ClN3O2+
SMILES:   Clc1cc2nc(cc(OCC)c2cc1)C(=O)NCC[NH+](CC)CC
InChI:   InChI=1/C18H24ClN3O2/c1-4-22(5-2)10-9-20-18(23)16-12-17(24-6-3)14-8-7-13(19)11-15(14)21-16/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,20,23)/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)=58.5022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.87 g/mol  logS: -3.91227  SlogP: 1.9414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481113  Sterimol/B1: 2.36706  Sterimol/B2: 5.27837  Sterimol/B3: 5.84337
  Sterimol/B4: 7.53453  Sterimol/L: 16.508 
 
 Surface and Volume Properties
  Accessible surface: 658.137  Positive charged surface: 430.953  Negative charged surface: 222.015  Volume: 347.625
  Hydrophobic surface: 509.436  Hydrophilic surface: 148.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02334610
NCID-ZINC01706245