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


ASINEX-ZINC04999723

 MMsINC code: MMs00428722
Type: Ionized
Formula: C20H27ClN3O3+
SMILES:   Clc1cc(cc(OC)c1OCc1cccnc1)CNCC[NH+]1CCOCC1
InChI:   InChI=1/C20H26ClN3O3/c1-25-19-12-17(14-23-5-6-24-7-9-26-10-8-24)11-18(21)20(19)27-15-16-3-2-4-22-13-16/h2-4,11-13,23H,5-10,14-15H2,1H3/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)=113.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.907 g/mol  logS: -2.63517  SlogP: 1.8601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310472  Sterimol/B1: 2.23787  Sterimol/B2: 2.90808  Sterimol/B3: 4.09451
  Sterimol/B4: 8.2413  Sterimol/L: 21.9956 
 
 Surface and Volume Properties
  Accessible surface: 700.915  Positive charged surface: 540.403  Negative charged surface: 160.513  Volume: 385.125
  Hydrophobic surface: 609.844  Hydrophilic surface: 91.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs00428721
ASINEX-ZINC04999723