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


ENAMINE-ZINC05704745

 MMsINC code: MMs01636787
Type: Neutral
Formula: C19H24ClN2O3+
SMILES:   Clc1ccc(OCC(=O)NCC([NH+]2CCCC2)c2occc2)cc1C
InChI:   InChI=1/C19H23ClN2O3/c1-14-11-15(6-7-16(14)20)25-13-19(23)21-12-17(18-5-4-10-24-18)22-8-2-3-9-22/h4-7,10-11,17H,2-3,8-9,12-13H2,1H3,(H,21,23)/p+1/t17-/m0/s1

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)=53.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.865 g/mol  logS: -4.44794  SlogP: 2.25192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625857  Sterimol/B1: 2.41049  Sterimol/B2: 4.25939  Sterimol/B3: 4.96008
  Sterimol/B4: 5.96039  Sterimol/L: 18.804 
 
 Surface and Volume Properties
  Accessible surface: 647.539  Positive charged surface: 404.679  Negative charged surface: 242.859  Volume: 353
  Hydrophobic surface: 582.684  Hydrophilic surface: 64.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:  
   

Ions/Tautomers related molecules


MMs01636788
ENAMINE-ZINC05704745