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


PUBCHEM-ZINC04824397

 MMsINC code: MMs03175748
Type: Neutral
Formula: C16H21N3O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2c(nc1N1CCOCC1)cccc2
InChI:   InChI=1/C16H21N3O5/c20-9-12-13(21)14(22)15(24-12)19-11-4-2-1-3-10(11)17-16(19)18-5-7-23-8-6-18/h1-4,12-15,20-22H,5-9H2/t12-,13+,14-,15+/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)=179.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.36 g/mol  logS: -2.08381  SlogP: -0.4201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123701  Sterimol/B1: 2.43756  Sterimol/B2: 3.24948  Sterimol/B3: 3.96986
  Sterimol/B4: 9.16228  Sterimol/L: 13.7853 
 
 Surface and Volume Properties
  Accessible surface: 521.081  Positive charged surface: 394.999  Negative charged surface: 126.082  Volume: 297.625
  Hydrophobic surface: 361.43  Hydrophilic surface: 159.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.