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


PUBCHEM-ZINC03724801

 MMsINC code: MMs03057586
Type: Neutral
Formula: C18H20Cl2N2
SMILES:   Clc1cc(Cl)ccc1C(N1CCNCC1)c1cc(ccc1)C
InChI:   InChI=1/C18H20Cl2N2/c1-13-3-2-4-14(11-13)18(22-9-7-21-8-10-22)16-6-5-15(19)12-17(16)20/h2-6,11-12,18,21H,7-10H2,1H3/t18-/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)=92.9169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.278 g/mol  logS: -4.88251  SlogP: 4.39192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208349  Sterimol/B1: 3.489  Sterimol/B2: 4.8855  Sterimol/B3: 5.32421
  Sterimol/B4: 8.53166  Sterimol/L: 13.1587 
 
 Surface and Volume Properties
  Accessible surface: 550.083  Positive charged surface: 319.257  Negative charged surface: 230.827  Volume: 315.875
  Hydrophobic surface: 519.142  Hydrophilic surface: 30.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03057587
PUBCHEM-ZINC03724801