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


PUBCHEM-ZINC06394996

 MMsINC code: MMs03705276
Type: Neutral
Formula: C21H22N2O4
SMILES:   O1C2(CCC(C)(C2(C)C)C1=O)C(=O)NNC(=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C21H22N2O4/c1-19(2)20(3)11-12-21(19,27-18(20)26)17(25)23-22-16(24)15-10-6-8-13-7-4-5-9-14(13)15/h4-10H,11-12H2,1-3H3,(H,22,24)(H,23,25)/t20-,21+/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)=140.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -5.36633  SlogP: 2.7227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045675  Sterimol/B1: 1.98895  Sterimol/B2: 4.26403  Sterimol/B3: 5.67677
  Sterimol/B4: 5.70665  Sterimol/L: 17.9663 
 
 Surface and Volume Properties
  Accessible surface: 599.32  Positive charged surface: 327.471  Negative charged surface: 261.496  Volume: 344
  Hydrophobic surface: 429.679  Hydrophilic surface: 169.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.