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


CHEMDIV-ZINC06877232

 MMsINC code: MMs01052422
Type: Ionized
Formula: C18H27ClN3O3+
SMILES:   Clc1cc(NC(=O)N2CCC(CC2)C[NH+]2CCOCC2)c(OC)cc1
InChI:   InChI=1/C18H26ClN3O3/c1-24-17-3-2-15(19)12-16(17)20-18(23)22-6-4-14(5-7-22)13-21-8-10-25-11-9-21/h2-3,12,14H,4-11,13H2,1H3,(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)=60.0452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.885 g/mol  logS: -2.90056  SlogP: 1.5076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637385  Sterimol/B1: 2.02779  Sterimol/B2: 3.4145  Sterimol/B3: 4.28662
  Sterimol/B4: 8.63058  Sterimol/L: 17.6829 
 
 Surface and Volume Properties
  Accessible surface: 634.008  Positive charged surface: 477.319  Negative charged surface: 156.689  Volume: 356
  Hydrophobic surface: 568.672  Hydrophilic surface: 65.336
 
 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:


MMs01052421
CHEMDIV-ZINC06877232