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


PUBCHEM-ZINC06308027

 MMsINC code: MMs03668932
Type: Tautomer
Formula: C22H30N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N/C(C)(C)C)/CC(CC1=O)(C)C
InChI:   InChI=1/C22H30N2O4/c1-21(2,3)23-14-11-22(4,5)12-17(27)19(14)16(26)10-9-13-20-15(25)7-6-8-18(20)28-24-13/h19H,6-12H2,1-5H3/b23-14+/t19-/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)=126.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.492 g/mol  logS: -3.79831  SlogP: 3.94004  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0600994  Sterimol/B1: 2.38073  Sterimol/B2: 2.50313  Sterimol/B3: 5.22304
  Sterimol/B4: 8.29886  Sterimol/L: 17.3992 
 
 Surface and Volume Properties
  Accessible surface: 644.476  Positive charged surface: 417.491  Negative charged surface: 226.986  Volume: 378.75
  Hydrophobic surface: 463.64  Hydrophilic surface: 180.836
 
 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:


MMs03668931
PUBCHEM-ZINC06308027