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


NCID-ZINC05104099

MMsINC code: MMs02440438

Type: Neutral
Formula: C17H23NO
SMILES:   O\N=C(/C=C/C=C\c1ccccc1)\CCCCCC
InChI:   InChI=1/C17H23NO/c1-2-3-4-8-14-17(18-19)15-10-9-13-16-11-6-5-7-12-16/h5-7,9-13,15,19H,2-4,8,14H2,1H3/b13-9-,15-10+,18-17+

Download   format file 
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)=77.7126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.377 g/mol  logS: -5.41356  SlogP: 5.0566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613709  Sterimol/B1: 2.41522  Sterimol/B2: 4.55384  Sterimol/B3: 4.60553
  Sterimol/B4: 4.93793  Sterimol/L: 18.0206 
 
 Surface and Volume Properties
  Accessible surface: 569.339  Positive charged surface: 374.302  Negative charged surface: 195.037  Volume: 288.375
  Hydrophobic surface: 484.178  Hydrophilic surface: 85.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.