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


ENAMINE-ZINC03168176

 MMsINC code: MMs01293342
Type: Neutral
Formula: C10H22N2O
SMILES:   O=C(NC)C(N(CC)CC)CCC
InChI:   InChI=1/C10H22N2O/c1-5-8-9(10(13)11-4)12(6-2)7-3/h9H,5-8H2,1-4H3,(H,11,13)/t9-/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)=57.1783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.299 g/mol  logS: -1.35962  SlogP: 1.2429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.38546  Sterimol/B1: 2.10266  Sterimol/B2: 4.10743  Sterimol/B3: 4.70011
  Sterimol/B4: 7.74572  Sterimol/L: 10.6512 
 
 Surface and Volume Properties
  Accessible surface: 427.059  Positive charged surface: 335.222  Negative charged surface: 91.8366  Volume: 211.625
  Hydrophobic surface: 320.418  Hydrophilic surface: 106.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01293343
ENAMINE-ZINC03168176