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


ASINEX-ZINC04610682

MMsINC code: MMs00355581

Type: Neutral
Formula: C18H22N+
SMILES:   [N+]1(CCCCC1)(CC#Cc1cc(ccc1)C)CC#C
InChI:   InChI=1/C18H22N/c1-3-12-19(13-5-4-6-14-19)15-8-11-18-10-7-9-17(2)16-18/h1,7,9-10,16H,4-6,12-15H2,2H3/q+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)=50.9635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.381 g/mol  logS: -4.20091  SlogP: 2.98044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897099  Sterimol/B1: 2.88281  Sterimol/B2: 3.26438  Sterimol/B3: 4.25172
  Sterimol/B4: 6.52076  Sterimol/L: 14.3291 
 
 Surface and Volume Properties
  Accessible surface: 520.734  Positive charged surface: 327.434  Negative charged surface: 193.299  Volume: 285
  Hydrophobic surface: 480.051  Hydrophilic surface: 40.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.