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


PUBCHEM-ZINC04548147

 MMsINC code: MMs03132101
Type: Neutral
Formula: C13H20N4O4
SMILES:   O=C1N(CC(=O)NC(=O)NCCC)C(=O)NC12CCCC2
InChI:   InChI=1/C13H20N4O4/c1-2-7-14-11(20)15-9(18)8-17-10(19)13(16-12(17)21)5-3-4-6-13/h2-8H2,1H3,(H,16,21)(H2,14,15,18,20)

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)=-0.861783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.327 g/mol  logS: -1.92049  SlogP: 0.0868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401014  Sterimol/B1: 3.2968  Sterimol/B2: 3.50096  Sterimol/B3: 3.64846
  Sterimol/B4: 5.09585  Sterimol/L: 18.272 
 
 Surface and Volume Properties
  Accessible surface: 539.628  Positive charged surface: 381.261  Negative charged surface: 158.367  Volume: 273.5
  Hydrophobic surface: 329.106  Hydrophilic surface: 210.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.