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


PUBCHEM-ZINC05425834

 MMsINC code: MMs03266663
Type: Neutral
Formula: C18H22N2O2
SMILES:   O=C1N(CC#CCN2CCCCC2)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C18H22N2O2/c21-17-15-13-6-7-14(12-13)16(15)18(22)20(17)11-5-4-10-19-8-2-1-3-9-19/h6-7,13-16H,1-3,8-12H2/t13-,14+,15-,16+

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)=38.4804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.386 g/mol  logS: -2.11819  SlogP: 1.28281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720368  Sterimol/B1: 2.35682  Sterimol/B2: 3.51946  Sterimol/B3: 3.81646
  Sterimol/B4: 6.32083  Sterimol/L: 15.6905 
 
 Surface and Volume Properties
  Accessible surface: 550.208  Positive charged surface: 405.148  Negative charged surface: 145.06  Volume: 301.125
  Hydrophobic surface: 426.696  Hydrophilic surface: 123.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03266664
PUBCHEM-ZINC05425834