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


PUBCHEM-ZINC06092893

 MMsINC code: MMs03539070
Type: Neutral
Formula: C22H28Cl2N2
SMILES:   Clc1ccc(cc1)CNCC1CCC(CC1)CNCc1ccc(Cl)cc1
InChI:   InChI=1/C22H28Cl2N2/c23-21-9-5-19(6-10-21)15-25-13-17-1-2-18(4-3-17)14-26-16-20-7-11-22(24)12-8-20/h5-12,17-18,25-26H,1-4,13-16H2/t17-,18+

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)=56.8037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.386 g/mol  logS: -5.23738  SlogP: 6.212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526898  Sterimol/B1: 3.63103  Sterimol/B2: 3.87328  Sterimol/B3: 5.91318
  Sterimol/B4: 6.14636  Sterimol/L: 19.621 
 
 Surface and Volume Properties
  Accessible surface: 705.656  Positive charged surface: 413.161  Negative charged surface: 292.495  Volume: 387.125
  Hydrophobic surface: 671.217  Hydrophilic surface: 34.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:  
   

Ions/Tautomers related molecules


MMs03539071
PUBCHEM-ZINC06092893