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


ASINEX-ZINC01999568

 MMsINC code: MMs00260467
Type: Ionized
Formula: C17H26NO2+
SMILES:   O(CCC)c1ccc(cc1)C(=O)CC[NH+]1CCCCC1
InChI:   InChI=1/C17H25NO2/c1-2-14-20-16-8-6-15(7-9-16)17(19)10-13-18-11-4-3-5-12-18/h6-9H,2-5,10-14H2,1H3/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)=37.5083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.4 g/mol  logS: -2.77872  SlogP: 2.117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235066  Sterimol/B1: 2.39258  Sterimol/B2: 3.16635  Sterimol/B3: 3.51231
  Sterimol/B4: 6.70747  Sterimol/L: 19.166 
 
 Surface and Volume Properties
  Accessible surface: 580.101  Positive charged surface: 441.969  Negative charged surface: 138.133  Volume: 300.5
  Hydrophobic surface: 501.385  Hydrophilic surface: 78.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00260466
ASINEX-ZINC01999568