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


PUBCHEM-ZINC03725695

 MMsINC code: MMs03058007
Type: Ionized
Formula: C20H25Cl2N2O2+
SMILES:   Clc1cc(Cl)ccc1C([NH+]1CCNCC1)c1cc(OCC)c(OC)cc1
InChI:   InChI=1/C20H24Cl2N2O2/c1-3-26-19-12-14(4-7-18(19)25-2)20(24-10-8-23-9-11-24)16-6-5-15(21)13-17(16)22/h4-7,12-13,20,23H,3,8-11H2,1-2H3/p+1/t20-/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)=101.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.338 g/mol  logS: -4.81217  SlogP: 3.0737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329799  Sterimol/B1: 2.56902  Sterimol/B2: 5.86841  Sterimol/B3: 7.86625
  Sterimol/B4: 7.99028  Sterimol/L: 14.0577 
 
 Surface and Volume Properties
  Accessible surface: 661.362  Positive charged surface: 444.546  Negative charged surface: 216.817  Volume: 376.25
  Hydrophobic surface: 586.243  Hydrophilic surface: 75.119
 
 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:


MMs03058006
PUBCHEM-ZINC03725695