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


NCID-ZINC01608751

 MMsINC code: MMs02260167
Type: Ionized
Formula: C13H32N2O4+2
SMILES:   OC(C[NH+](CC(O)C)CC[NH+](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/p+2/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)=85.9495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.409 g/mol  logS: 0.49099  SlogP: -4.1091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144072  Sterimol/B1: 3.02381  Sterimol/B2: 3.25636  Sterimol/B3: 3.96906
  Sterimol/B4: 7.6918  Sterimol/L: 12.8084 
 
 Surface and Volume Properties
  Accessible surface: 545.341  Positive charged surface: 457.555  Negative charged surface: 87.7855  Volume: 303.125
  Hydrophobic surface: 331.569  Hydrophilic surface: 213.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02260166
NCID-ZINC01608751