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


ASINEX-ZINC04190147

 MMsINC code: MMs00316649
Type: Neutral
Formula: C16H26N2O2
SMILES:   O(C(C)C)CC(O)CN1CCN(CC1)c1ccccc1
InChI:   InChI=1/C16H26N2O2/c1-14(2)20-13-16(19)12-17-8-10-18(11-9-17)15-6-4-3-5-7-15/h3-7,14,16,19H,8-13H2,1-2H3/t16-/m1/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)=142.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.396 g/mol  logS: -1.95354  SlogP: 1.5945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455939  Sterimol/B1: 2.51106  Sterimol/B2: 3.08682  Sterimol/B3: 4.52837
  Sterimol/B4: 5.42552  Sterimol/L: 18.5913 
 
 Surface and Volume Properties
  Accessible surface: 567.489  Positive charged surface: 413.15  Negative charged surface: 154.339  Volume: 295.25
  Hydrophobic surface: 463.708  Hydrophilic surface: 103.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00316650
ASINEX-ZINC04190147