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


NCID-ZINC01717656

 MMsINC code: MMs02343065
Type: Neutral
Formula: C12H28N2O
SMILES:   OC(C(CCN(CC)CC)CN(C)C)C
InChI:   InChI=1/C12H28N2O/c1-6-14(7-2)9-8-12(11(3)15)10-13(4)5/h11-12,15H,6-10H2,1-5H3/t11-,12-/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)=39.0977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.369 g/mol  logS: -0.44351  SlogP: 1.2769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135272  Sterimol/B1: 3.47157  Sterimol/B2: 3.78578  Sterimol/B3: 4.25567
  Sterimol/B4: 6.07455  Sterimol/L: 12.9407 
 
 Surface and Volume Properties
  Accessible surface: 496.577  Positive charged surface: 420.322  Negative charged surface: 76.2546  Volume: 252.25
  Hydrophobic surface: 394.31  Hydrophilic surface: 102.267
 
 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


MMs02343066
NCID-ZINC01717656