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


ENAMINE-ZINC02642707

 MMsINC code: MMs01269875
Type: Neutral
Formula: C16H33N3O
SMILES:   O=C(NC1CCCC1)C(NCCN(C(C)C)C(C)C)C
InChI:   InChI=1/C16H33N3O/c1-12(2)19(13(3)4)11-10-17-14(5)16(20)18-15-8-6-7-9-15/h12-15,17H,6-11H2,1-5H3,(H,18,20)/t14-/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)=92.3987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.46 g/mol  logS: -2.01991  SlogP: 2.1421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578571  Sterimol/B1: 3.67913  Sterimol/B2: 3.69136  Sterimol/B3: 4.23252
  Sterimol/B4: 4.72978  Sterimol/L: 17.6495 
 
 Surface and Volume Properties
  Accessible surface: 590.915  Positive charged surface: 436.352  Negative charged surface: 154.563  Volume: 316
  Hydrophobic surface: 451.314  Hydrophilic surface: 139.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01269876
ENAMINE-ZINC02642707