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


PUBCHEM-ZINC03733238

 MMsINC code: MMs03062037
Type: Ionized
Formula: C12H16Cl2N+
SMILES:   Clc1cccc(Cl)c1C1[NH2+]CCC1CC
InChI:   InChI=1/C12H15Cl2N/c1-2-8-6-7-15-12(8)11-9(13)4-3-5-10(11)14/h3-5,8,12,15H,2,6-7H2,1H3/p+1/t8-,12-/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)=25.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.173 g/mol  logS: -3.83894  SlogP: 3.1233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207611  Sterimol/B1: 2.56197  Sterimol/B2: 3.21099  Sterimol/B3: 5.35
  Sterimol/B4: 6.52258  Sterimol/L: 11.4163 
 
 Surface and Volume Properties
  Accessible surface: 432.692  Positive charged surface: 252.407  Negative charged surface: 180.286  Volume: 231.625
  Hydrophobic surface: 371.968  Hydrophilic surface: 60.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03062036
PUBCHEM-ZINC03733238