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


PUBCHEM-ZINC05763637

 MMsINC code: MMs03376982
Type: Ionized
Formula: C15H18ClN2O+
SMILES:   Clc1ccc(cc1)-c1onc(c1)C[NH+]1CCCCC1
InChI:   InChI=1/C15H17ClN2O/c16-13-6-4-12(5-7-13)15-10-14(17-19-15)11-18-8-2-1-3-9-18/h4-7,10H,1-3,8-9,11H2/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)=30.0509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.775 g/mol  logS: -3.91483  SlogP: 2.8302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073522  Sterimol/B1: 2.64651  Sterimol/B2: 3.60133  Sterimol/B3: 3.8012
  Sterimol/B4: 4.79869  Sterimol/L: 16.764 
 
 Surface and Volume Properties
  Accessible surface: 519.314  Positive charged surface: 319.979  Negative charged surface: 199.335  Volume: 270.25
  Hydrophobic surface: 475.904  Hydrophilic surface: 43.41
 
 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:


MMs03376981
PUBCHEM-ZINC05763637