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


PUBCHEM-ZINC00207495

 MMsINC code: MMs02639535
Type: Ionized
Formula: C19H24ClN2O+
SMILES:   Clc1cc(N2CC[NH+](CC2)Cc2cc(C)c(OC)cc2)ccc1
InChI:   InChI=1/C19H23ClN2O/c1-15-12-16(6-7-19(15)23-2)14-21-8-10-22(11-9-21)18-5-3-4-17(20)13-18/h3-7,12-13H,8-11,14H2,1-2H3/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)=101.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.867 g/mol  logS: -4.04767  SlogP: 2.82852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593332  Sterimol/B1: 2.39405  Sterimol/B2: 2.48294  Sterimol/B3: 5.18406
  Sterimol/B4: 6.48859  Sterimol/L: 18.9735 
 
 Surface and Volume Properties
  Accessible surface: 615.995  Positive charged surface: 422.981  Negative charged surface: 193.014  Volume: 339
  Hydrophobic surface: 581.081  Hydrophilic surface: 34.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02639534
PUBCHEM-ZINC00207495