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


CHEMBRIDGE-ZINC02901254

 MMsINC code: MMs00739072
Type: Ionized
Formula: C13H19BrNO+
SMILES:   Brc1ccc(OCCCC[NH2+]CC=C)cc1
InChI:   InChI=1/C13H18BrNO/c1-2-9-15-10-3-4-11-16-13-7-5-12(14)6-8-13/h2,5-8,15H,1,3-4,9-11H2/p+1

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)=23.3682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.205 g/mol  logS: -3.16797  SlogP: 2.3575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211154  Sterimol/B1: 2.45215  Sterimol/B2: 3.32683  Sterimol/B3: 3.4392
  Sterimol/B4: 4.47749  Sterimol/L: 19.5786 
 
 Surface and Volume Properties
  Accessible surface: 542.394  Positive charged surface: 329.549  Negative charged surface: 212.845  Volume: 262.375
  Hydrophobic surface: 453.09  Hydrophilic surface: 89.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00739071
CHEMBRIDGE-ZINC02901254