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


PUBCHEM-ZINC06390897

 MMsINC code: MMs03702637
Type: Tautomer
Formula: C22H30N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CC\C(=N/C(CC)C)\C1C(=O)CCCC1=O
InChI:   InChI=1/C22H30N2O4/c1-5-13(2)23-14(20-16(25)7-6-8-17(20)26)9-10-15-21-18(27)11-22(3,4)12-19(21)28-24-15/h13,20H,5-12H2,1-4H3/b23-14+/t13-/m1/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)=87.5941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.492 g/mol  logS: -3.67287  SlogP: 3.94004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10573  Sterimol/B1: 2.38962  Sterimol/B2: 3.09647  Sterimol/B3: 6.11369
  Sterimol/B4: 6.8686  Sterimol/L: 17.1203 
 
 Surface and Volume Properties
  Accessible surface: 628.862  Positive charged surface: 422.075  Negative charged surface: 206.788  Volume: 380.875
  Hydrophobic surface: 472.918  Hydrophilic surface: 155.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:  
   
Parent related molecule:


MMs03702636
PUBCHEM-ZINC06390897