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


PUBCHEM-ZINC03719734

 MMsINC code: MMs03056309
Type: Ionized
Formula: C23H22Cl2NO2+
SMILES:   Clc1c(cccc1Cl)C1[NH2+]CCc2c1cc(OCc1ccccc1)c(OC)c2
InChI:   InChI=1/C23H21Cl2NO2/c1-27-20-12-16-10-11-26-23(17-8-5-9-19(24)22(17)25)18(16)13-21(20)28-14-15-6-3-2-4-7-15/h2-9,12-13,23,26H,10-11,14H2,1H3/p+1/t23-/m0/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)=96.9825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.34 g/mol  logS: -6.39  SlogP: 5.15177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909608  Sterimol/B1: 2.06514  Sterimol/B2: 3.42651  Sterimol/B3: 5.59183
  Sterimol/B4: 12.0928  Sterimol/L: 15.9692 
 
 Surface and Volume Properties
  Accessible surface: 682.551  Positive charged surface: 409.531  Negative charged surface: 273.019  Volume: 391.25
  Hydrophobic surface: 639.14  Hydrophilic surface: 43.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03056308
PUBCHEM-ZINC03719734