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


PUBCHEM-ZINC03733127

 MMsINC code: MMs03061912
Type: Neutral
Formula: C12H16ClN
SMILES:   Clc1ccc(cc1)C1NCCC1CC
InChI:   InChI=1/C12H16ClN/c1-2-9-7-8-14-12(9)10-3-5-11(13)6-4-10/h3-6,9,12,14H,2,7-8H2,1H3/t9-,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)=43.4138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.72 g/mol  logS: -3.12904  SlogP: 3.4961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242937  Sterimol/B1: 2.32477  Sterimol/B2: 3.86566  Sterimol/B3: 3.8776
  Sterimol/B4: 6.92163  Sterimol/L: 12.1232 
 
 Surface and Volume Properties
  Accessible surface: 418.011  Positive charged surface: 264.73  Negative charged surface: 153.281  Volume: 212
  Hydrophobic surface: 369.842  Hydrophilic surface: 48.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs03061913
PUBCHEM-ZINC03733127