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


CHEMBRIDGE-ZINC00752525

 MMsINC code: MMs00643051
Type: Ionized
Formula: C19H20BrN2O+
SMILES:   Brc1cc(ccc1OC)C[NH+]1CCc2c([nH]c3c2cccc3)C1
InChI:   InChI=1/C19H19BrN2O/c1-23-19-7-6-13(10-16(19)20)11-22-9-8-15-14-4-2-3-5-17(14)21-18(15)12-22/h2-7,10,21H,8-9,11-12H2,1H3/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)=57.4331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.286 g/mol  logS: -4.7673  SlogP: 3.61297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891969  Sterimol/B1: 2.21815  Sterimol/B2: 3.06138  Sterimol/B3: 6.33314
  Sterimol/B4: 6.56512  Sterimol/L: 17.3022 
 
 Surface and Volume Properties
  Accessible surface: 593.219  Positive charged surface: 369.859  Negative charged surface: 217.661  Volume: 332.125
  Hydrophobic surface: 544.095  Hydrophilic surface: 49.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00643050
CHEMBRIDGE-ZINC00752525