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


ASINEX-ZINC04969109

 MMsINC code: MMs00418162
Type: Neutral
Formula: C14H26N2O2
SMILES:   O1CCCC1CNCC(=O)N1CCCCC1CC
InChI:   InChI=1/C14H26N2O2/c1-2-12-6-3-4-8-16(12)14(17)11-15-10-13-7-5-9-18-13/h12-13,15H,2-11H2,1H3/t12-,13+/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)=77.4201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.374 g/mol  logS: -1.40221  SlogP: 1.5461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551203  Sterimol/B1: 2.53751  Sterimol/B2: 2.84127  Sterimol/B3: 3.58522
  Sterimol/B4: 7.60658  Sterimol/L: 15.1742 
 
 Surface and Volume Properties
  Accessible surface: 523.144  Positive charged surface: 433.039  Negative charged surface: 90.1051  Volume: 268.625
  Hydrophobic surface: 456.587  Hydrophilic surface: 66.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.