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


CHEMBRIDGE-ZINC03001939

 MMsINC code: MMs00750337
Type: Neutral
Formula: C16H20N2O
SMILES:   O(CCCCn1ccnc1)c1ccccc1CC=C
InChI:   InChI=1/C16H20N2O/c1-2-7-15-8-3-4-9-16(15)19-13-6-5-11-18-12-10-17-14-18/h2-4,8-10,12,14H,1,5-7,11,13H2

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)=45.1023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.349 g/mol  logS: -3.28953  SlogP: 3.73717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481536  Sterimol/B1: 2.11473  Sterimol/B2: 2.79039  Sterimol/B3: 4.27243
  Sterimol/B4: 8.26655  Sterimol/L: 16.1917 
 
 Surface and Volume Properties
  Accessible surface: 548.009  Positive charged surface: 389.367  Negative charged surface: 158.642  Volume: 276.5
  Hydrophobic surface: 461.639  Hydrophilic surface: 86.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.