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


ASINEX-ZINC04151619

 MMsINC code: MMs00311185
Type: Neutral
Formula: C14H20N2O2
SMILES:   O=C1N(CCCN(C)C)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C14H20N2O2/c1-15(2)6-3-7-16-13(17)11-9-4-5-10(8-9)12(11)14(16)18/h4-5,9-12H,3,6-8H2,1-2H3/t9-,10+,11-,12-/m0/s1

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)=106.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -0.63757  SlogP: 0.7452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877445  Sterimol/B1: 2.55157  Sterimol/B2: 3.69664  Sterimol/B3: 3.92344
  Sterimol/B4: 5.66317  Sterimol/L: 14.6309 
 
 Surface and Volume Properties
  Accessible surface: 485.005  Positive charged surface: 377.469  Negative charged surface: 107.536  Volume: 249.625
  Hydrophobic surface: 378.563  Hydrophilic surface: 106.442
 
 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


MMs00311186
ASINEX-ZINC04151619