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


PUBCHEM-ZINC03724336

 MMsINC code: MMs03057439
Type: Ionized
Formula: C19H24ClN2O2+
SMILES:   Clc1cc(ccc1)C([NH+]1CCNCC1)c1cc(OC)ccc1OC
InChI:   InChI=1/C19H23ClN2O2/c1-23-16-6-7-18(24-2)17(13-16)19(22-10-8-21-9-11-22)14-4-3-5-15(20)12-14/h3-7,12-13,19,21H,8-11H2,1-2H3/p+1/t19-/m1/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)=92.6378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.866 g/mol  logS: -3.75067  SlogP: 2.0302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.449321  Sterimol/B1: 3.98452  Sterimol/B2: 4.07473  Sterimol/B3: 7.83876
  Sterimol/B4: 7.92563  Sterimol/L: 12.9546 
 
 Surface and Volume Properties
  Accessible surface: 604.269  Positive charged surface: 439.704  Negative charged surface: 164.565  Volume: 343.625
  Hydrophobic surface: 554.335  Hydrophilic surface: 49.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:  
   
Parent related molecule:


MMs03057438
PUBCHEM-ZINC03724336