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


CHEMBRIDGE-ZINC02495004

 MMsINC code: MMs00711343
Type: Neutral
Formula: C14H22BrNO
SMILES:   Brc1ccc(OCCCCNC(C)(C)C)cc1
InChI:   InChI=1/C14H22BrNO/c1-14(2,3)16-10-4-5-11-17-13-8-6-12(15)7-9-13/h6-9,16H,4-5,10-11H2,1-3H3

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)=39.4848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.24 g/mol  logS: -3.67776  SlogP: 3.9962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357959  Sterimol/B1: 2.40014  Sterimol/B2: 3.13416  Sterimol/B3: 4.67471
  Sterimol/B4: 4.84518  Sterimol/L: 18.6539 
 
 Surface and Volume Properties
  Accessible surface: 553.551  Positive charged surface: 321.438  Negative charged surface: 232.113  Volume: 277.875
  Hydrophobic surface: 477.126  Hydrophilic surface: 76.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00711344
CHEMBRIDGE-ZINC02495004