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


PUBCHEM-ZINC05479399

 MMsINC code: MMs03281100
Type: Tautomer
Formula: C18H24N2O5
SMILES:   o1nc(C)c(C2C(C(OCC)=O)C(=NC(=C)C2C(OCC)=O)C)c1C
InChI:   InChI=1/C18H24N2O5/c1-7-23-17(21)14-9(3)19-10(4)15(18(22)24-8-2)16(14)13-11(5)20-25-12(13)6/h14-16H,3,7-8H2,1-2,4-6H3/t14-,15-,16-/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)=107.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.399 g/mol  logS: -2.69542  SlogP: 2.72184  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.274483  Sterimol/B1: 3.88228  Sterimol/B2: 3.96627  Sterimol/B3: 5.82316
  Sterimol/B4: 7.12889  Sterimol/L: 15.3457 
 
 Surface and Volume Properties
  Accessible surface: 593.822  Positive charged surface: 384.172  Negative charged surface: 209.65  Volume: 331
  Hydrophobic surface: 453.877  Hydrophilic surface: 139.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs03281099
PUBCHEM-ZINC05479399