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


PUBCHEM-ZINC06248021

 MMsINC code: MMs03637677
Type: Ionized
Formula: C18H20BrClN3O+
SMILES:   Brc1cc(Cl)c2[nH]c(-c3ccc(OC)nc3)c(c2c1)CCCC[NH3+]
InChI:   InChI=1/C18H19BrClN3O/c1-24-16-6-5-11(10-22-16)17-13(4-2-3-7-21)14-8-12(19)9-15(20)18(14)23-17/h5-6,8-10,23H,2-4,7,21H2,1H3/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)=36.5692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.735 g/mol  logS: -5.10368  SlogP: 4.21897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647415  Sterimol/B1: 2.78436  Sterimol/B2: 3.7605  Sterimol/B3: 7.24383
  Sterimol/B4: 7.55763  Sterimol/L: 17.2424 
 
 Surface and Volume Properties
  Accessible surface: 646.331  Positive charged surface: 392.477  Negative charged surface: 249.165  Volume: 350.625
  Hydrophobic surface: 519.947  Hydrophilic surface: 126.384
 
 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:


MMs03637676
PUBCHEM-ZINC06248021