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


NCID-ZINC01670759

 MMsINC code: MMs02306779
Type: Neutral
Formula: C12H26N2O
SMILES:   OC1C(CCCC1CN(C)C)CN(C)C
InChI:   InChI=1/C12H26N2O/c1-13(2)8-10-6-5-7-11(12(10)15)9-14(3)4/h10-12,15H,5-9H2,1-4H3/t10-,11-/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)=47.6944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.353 g/mol  logS: -0.40404  SlogP: 0.8868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178205  Sterimol/B1: 3.19037  Sterimol/B2: 3.66916  Sterimol/B3: 4.61033
  Sterimol/B4: 4.92963  Sterimol/L: 13.4871 
 
 Surface and Volume Properties
  Accessible surface: 455.777  Positive charged surface: 420.407  Negative charged surface: 35.3694  Volume: 241
  Hydrophobic surface: 419.727  Hydrophilic surface: 36.05
 
 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


MMs02306780
NCID-ZINC01670759