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


PUBCHEM-ZINC03740812

 MMsINC code: MMs03066531
Type: Ionized
Formula: C19H20ClN2O2+
SMILES:   Clc1c2[nH]c(-c3cc4OCOc4cc3)c(c2ccc1)CCCC[NH3+]
InChI:   InChI=1/C19H19ClN2O2/c20-15-6-3-5-14-13(4-1-2-9-21)18(22-19(14)15)12-7-8-16-17(10-12)24-11-23-16/h3,5-8,10,22H,1-2,4,9,11,21H2/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)=39.3796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.834 g/mol  logS: -4.86489  SlogP: 3.78157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117715  Sterimol/B1: 2.99784  Sterimol/B2: 4.46761  Sterimol/B3: 5.74554
  Sterimol/B4: 6.97856  Sterimol/L: 15.1188 
 
 Surface and Volume Properties
  Accessible surface: 599.98  Positive charged surface: 391.914  Negative charged surface: 203.218  Volume: 324.375
  Hydrophobic surface: 452.229  Hydrophilic surface: 147.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03066530
PUBCHEM-ZINC03740812