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


NCID-ZINC01608751

 MMsINC code: MMs02260166
Type: Neutral
Formula: C13H30N2O4
SMILES:   OC(CN(CC(O)C)CCN(CC(O)C)CCO)C
InChI:   InChI=1/C13H30N2O4/c1-11(17)8-14(6-7-16)4-5-15(9-12(2)18)10-13(3)19/h11-13,16-19H,4-10H2,1-3H3/t11-,12+,13+/m0/s1

Download   format file 
Drug Similarity  |  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)=124.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.393 g/mol  logS: 0.44221  SlogP: -1.2749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153367  Sterimol/B1: 2.17761  Sterimol/B2: 3.4132  Sterimol/B3: 4.74384
  Sterimol/B4: 7.64429  Sterimol/L: 13.8027 
 
 Surface and Volume Properties
  Accessible surface: 541.987  Positive charged surface: 424.788  Negative charged surface: 117.199  Volume: 289.875
  Hydrophobic surface: 325.771  Hydrophilic surface: 216.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02260167
NCID-ZINC01608751