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


PUBCHEM-ZINC03733701

 MMsINC code: MMs03062459
Type: Neutral
Formula: C12H16ClN
SMILES:   Clc1cc(ccc1)CC1NCCC1C
InChI:   InChI=1/C12H16ClN/c1-9-5-6-14-12(9)8-10-3-2-4-11(13)7-10/h2-4,7,9,12,14H,5-6,8H2,1H3/t9-,12+/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)=33.2216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.72 g/mol  logS: -2.67529  SlogP: 2.88047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111137  Sterimol/B1: 2.51232  Sterimol/B2: 3.42869  Sterimol/B3: 3.61094
  Sterimol/B4: 6.02154  Sterimol/L: 12.0663 
 
 Surface and Volume Properties
  Accessible surface: 428.593  Positive charged surface: 263.405  Negative charged surface: 165.189  Volume: 215.625
  Hydrophobic surface: 392.652  Hydrophilic surface: 35.941
 
 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


MMs03062460
PUBCHEM-ZINC03733701