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


CHEMBLOCK-ZINC04559298

 MMsINC code: MMs00557110
Type: Tautomer
Formula: C23H26Cl2N2
SMILES:   Clc1ccc(cc1)CN1CCN(Cc2ccc(Cl)cc2)C1C1CCC=CC1
InChI:   InChI=1/C23H26Cl2N2/c24-21-10-6-18(7-11-21)16-26-14-15-27(17-19-8-12-22(25)13-9-19)23(26)20-4-2-1-3-5-20/h1-2,6-13,20,23H,3-5,14-17H2/t20-/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)=99.7708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.381 g/mol  logS: -5.43032  SlogP: 6.5264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12355  Sterimol/B1: 3.36022  Sterimol/B2: 4.38699  Sterimol/B3: 5.11611
  Sterimol/B4: 7.02426  Sterimol/L: 18.6617 
 
 Surface and Volume Properties
  Accessible surface: 655.925  Positive charged surface: 346.81  Negative charged surface: 309.115  Volume: 391.375
  Hydrophobic surface: 610.581  Hydrophilic surface: 45.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:


MMs00557109
CHEMBLOCK-ZINC04559298