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


ASINEX-ZINC05019916

 MMsINC code: MMs00437989
Type: Ionized
Formula: C21H28ClN2O3+
SMILES:   Clc1ccc(cc1)COc1c(cccc1OC)C[NH2+]CCN1CCOCC1
InChI:   InChI=1/C21H27ClN2O3/c1-25-20-4-2-3-18(15-23-9-10-24-11-13-26-14-12-24)21(20)27-16-17-5-7-19(22)8-6-17/h2-8,23H,9-16H2,1H3/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)=92.1951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.919 g/mol  logS: -3.89331  SlogP: 2.856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124115  Sterimol/B1: 2.21816  Sterimol/B2: 4.98683  Sterimol/B3: 5.39068
  Sterimol/B4: 6.27735  Sterimol/L: 16.0955 
 
 Surface and Volume Properties
  Accessible surface: 628.623  Positive charged surface: 466.323  Negative charged surface: 162.3  Volume: 387
  Hydrophobic surface: 578.308  Hydrophilic surface: 50.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00437988
ASINEX-ZINC05019916