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


CHEMBRIDGE-ZINC00752254

 MMsINC code: MMs00642795
Type: Ionized
Formula: C15H17BrClN2O+
SMILES:   Brc1oc(cc1)C[NH+]1CCN(CC1)c1ccccc1Cl
InChI:   InChI=1/C15H16BrClN2O/c16-15-6-5-12(20-15)11-18-7-9-19(10-8-18)14-4-2-1-3-13(14)17/h1-6H,7-11H2/p+1

Download   format file 
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)=85.0126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.671 g/mol  logS: -4.99004  SlogP: 2.867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736821  Sterimol/B1: 2.54306  Sterimol/B2: 3.57453  Sterimol/B3: 4.30513
  Sterimol/B4: 5.83335  Sterimol/L: 16.075 
 
 Surface and Volume Properties
  Accessible surface: 552.237  Positive charged surface: 292.369  Negative charged surface: 259.868  Volume: 302.125
  Hydrophobic surface: 512.448  Hydrophilic surface: 39.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00642794
CHEMBRIDGE-ZINC00752254