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


CHEMBRIDGE-ZINC04978669

 MMsINC code: MMs00817353
Type: Neutral
Formula: C14H20BrNO
SMILES:   Brc1cc(OCCN2CCCCCC2)ccc1
InChI:   InChI=1/C14H20BrNO/c15-13-6-5-7-14(12-13)17-11-10-16-8-3-1-2-4-9-16/h5-7,12H,1-4,8-11H2

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)=59.4699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.224 g/mol  logS: -3.37946  SlogP: 3.7039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143728  Sterimol/B1: 2.55443  Sterimol/B2: 2.62128  Sterimol/B3: 5.08852
  Sterimol/B4: 5.75693  Sterimol/L: 13.7681 
 
 Surface and Volume Properties
  Accessible surface: 506.035  Positive charged surface: 314.095  Negative charged surface: 191.94  Volume: 265.875
  Hydrophobic surface: 502.337  Hydrophilic surface: 3.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00817354
CHEMBRIDGE-ZINC04978669