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


ASINEX-ZINC01833858

MMsINC code: MMs00258935

Type: Neutral
Formula: C15H19NO2
SMILES:   O1CCN(CC1)CC#CCOCc1ccccc1
InChI:   InChI=1/C15H19NO2/c1-2-6-15(7-3-1)14-18-11-5-4-8-16-9-12-17-13-10-16/h1-3,6-7H,8-14H2

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)=57.0173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.322 g/mol  logS: -2.61869  SlogP: 1.80521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094427  Sterimol/B1: 2.45782  Sterimol/B2: 3.20483  Sterimol/B3: 4.62832
  Sterimol/B4: 6.51117  Sterimol/L: 15.0715 
 
 Surface and Volume Properties
  Accessible surface: 535.614  Positive charged surface: 386.22  Negative charged surface: 149.394  Volume: 260
  Hydrophobic surface: 460.199  Hydrophilic surface: 75.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs00258936
ASINEX-ZINC01833858