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


PUBCHEM-ZINC05665126

 MMsINC code: MMs03339852
Type: Neutral
Formula: C12H26N2O
SMILES:   O=C(NCCCN(CC)CC)C(CC)C
InChI:   InChI=1/C12H26N2O/c1-5-11(4)12(15)13-9-8-10-14(6-2)7-3/h11H,5-10H2,1-4H3,(H,13,15)/t11-/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)=15.7944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.353 g/mol  logS: -1.44331  SlogP: 1.8806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547994  Sterimol/B1: 2.89193  Sterimol/B2: 3.68592  Sterimol/B3: 4.34637
  Sterimol/B4: 4.40857  Sterimol/L: 15.8886 
 
 Surface and Volume Properties
  Accessible surface: 510.405  Positive charged surface: 392.506  Negative charged surface: 117.899  Volume: 248.75
  Hydrophobic surface: 384.762  Hydrophilic surface: 125.643
 
 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


MMs03339853
PUBCHEM-ZINC05665126