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


PUBCHEM-ZINC06308578

 MMsINC code: MMs03669269
Type: Tautomer
Formula: C21H28N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1/C(=N\C)/CC(CC1=O)(C)C
InChI:   InChI=1/C21H28N2O4/c1-20(2)8-13(22-5)18(15(25)9-20)14(24)7-6-12-19-16(26)10-21(3,4)11-17(19)27-23-12/h18H,6-11H2,1-5H3/b22-13-/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)=124.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.465 g/mol  logS: -3.84712  SlogP: 3.40744  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.061538  Sterimol/B1: 2.60695  Sterimol/B2: 3.57702  Sterimol/B3: 3.84602
  Sterimol/B4: 6.04283  Sterimol/L: 18.0879 
 
 Surface and Volume Properties
  Accessible surface: 607.308  Positive charged surface: 399.502  Negative charged surface: 207.806  Volume: 359.125
  Hydrophobic surface: 436.418  Hydrophilic surface: 170.89
 
 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:


MMs03669268
PUBCHEM-ZINC06308578