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


ENAMINE-ZINC05938745

MMsINC code: MMs01647809

Type: Ionized
Formula: C18H22ClN2O+
SMILES:   Clc1ccccc1C[NH+](CC(=O)NCCc1ccccc1)C
InChI:   InChI=1/C18H21ClN2O/c1-21(13-16-9-5-6-10-17(16)19)14-18(22)20-12-11-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,20,22)/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)=55.5275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.84 g/mol  logS: -3.96817  SlogP: 1.97997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495596  Sterimol/B1: 2.55563  Sterimol/B2: 2.79868  Sterimol/B3: 4.71243
  Sterimol/B4: 5.64826  Sterimol/L: 19.3646 
 
 Surface and Volume Properties
  Accessible surface: 611.558  Positive charged surface: 379.515  Negative charged surface: 232.044  Volume: 323.25
  Hydrophobic surface: 544.073  Hydrophilic surface: 67.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01647808
ENAMINE-ZINC05938745