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


PUBCHEM-ZINC06308608

 MMsINC code: MMs03669296
Type: Neutral
Formula: C20H26N2O5
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1/C(=N\CCO)/CCCC1=O
InChI:   InChI=1/C20H26N2O5/c1-20(2)10-16(26)19-13(22-27-17(19)11-20)6-7-15(25)18-12(21-8-9-23)4-3-5-14(18)24/h18,23H,3-11H2,1-2H3/b21-12-/t18-/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)=81.2089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.437 g/mol  logS: -2.61414  SlogP: 2.13384  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.092482  Sterimol/B1: 3.289  Sterimol/B2: 4.7736  Sterimol/B3: 5.13907
  Sterimol/B4: 5.46818  Sterimol/L: 16.6942 
 
 Surface and Volume Properties
  Accessible surface: 628.346  Positive charged surface: 422.756  Negative charged surface: 205.59  Volume: 356.875
  Hydrophobic surface: 443.788  Hydrophilic surface: 184.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03669297
PUBCHEM-ZINC06308608