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


PUBCHEM-ZINC05847081

 MMsINC code: MMs03414320
Type: Neutral
Formula: C22H28Cl2N2
SMILES:   Clc1ccccc1CCNC1CCC(NCCc2ccccc2Cl)CC1
InChI:   InChI=1/C22H28Cl2N2/c23-21-7-3-1-5-17(21)13-15-25-19-9-11-20(12-10-19)26-16-14-18-6-2-4-8-22(18)24/h1-8,19-20,25-26H,9-16H2/t19-,20+

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)=61.8892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.386 g/mol  logS: -5.20766  SlogP: 5.26894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381677  Sterimol/B1: 2.74815  Sterimol/B2: 3.49269  Sterimol/B3: 3.81824
  Sterimol/B4: 7.75068  Sterimol/L: 20.3988 
 
 Surface and Volume Properties
  Accessible surface: 693.312  Positive charged surface: 391.693  Negative charged surface: 301.619  Volume: 388.875
  Hydrophobic surface: 674.636  Hydrophilic surface: 18.676
 
 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


MMs03414321
PUBCHEM-ZINC05847081