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


PUBCHEM-ZINC06306616

 MMsINC code: MMs03668657
Type: Tautomer
Formula: C23H32N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CC\C(=N/C(C)C)\C1C(=O)CC(CC1=O)(C)C
InChI:   InChI=1/C23H32N2O4/c1-13(2)24-14(20-16(26)9-22(3,4)10-17(20)27)7-8-15-21-18(28)11-23(5,6)12-19(21)29-25-15/h13,20H,7-12H2,1-6H3/b24-14+

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)=100.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.519 g/mol  logS: -4.50154  SlogP: 4.18604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771689  Sterimol/B1: 2.43089  Sterimol/B2: 2.64049  Sterimol/B3: 4.70579
  Sterimol/B4: 9.70272  Sterimol/L: 16.8556 
 
 Surface and Volume Properties
  Accessible surface: 666.066  Positive charged surface: 429.533  Negative charged surface: 236.534  Volume: 401.375
  Hydrophobic surface: 463.713  Hydrophilic surface: 202.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03668656
PUBCHEM-ZINC06306616