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


PUBCHEM-ZINC03738223

 MMsINC code: MMs03065200
Type: Ionized
Formula: C22H26ClN2O2+
SMILES:   Clc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cc(OC)c(OCC(C)C)cc1
InChI:   InChI=1/C22H25ClN2O2/c1-13(2)12-27-19-7-4-14(10-20(19)26-3)21-22-16(8-9-24-21)17-11-15(23)5-6-18(17)25-22/h4-7,10-11,13,21,24-25H,8-9,12H2,1-3H3/p+1/t21-/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)=67.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.915 g/mol  logS: -5.06138  SlogP: 4.16907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109296  Sterimol/B1: 2.822  Sterimol/B2: 3.37574  Sterimol/B3: 5.4293
  Sterimol/B4: 8.05046  Sterimol/L: 18.819 
 
 Surface and Volume Properties
  Accessible surface: 683.154  Positive charged surface: 475.273  Negative charged surface: 202.674  Volume: 378.5
  Hydrophobic surface: 582.5  Hydrophilic surface: 100.654
 
 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:  
   
Parent related molecule:


MMs03065199
PUBCHEM-ZINC03738223