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


IBS-ZINC06660155

 MMsINC code: MMs01960490
Type: Neutral
Formula: C20H21N3O4
SMILES:   o1c2c(nc1-c1cc(NC(=O)NC(CC(C)C)C(O)=O)ccc1)cccc2
InChI:   InChI=1/C20H21N3O4/c1-12(2)10-16(19(24)25)23-20(26)21-14-7-5-6-13(11-14)18-22-15-8-3-4-9-17(15)27-18/h3-9,11-12,16H,10H2,1-2H3,(H,24,25)(H2,21,23,26)/t16-/m0/s1

Download   format file 
Drug Similarity  |  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)=62.0183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -6.29912  SlogP: 4.1156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844376  Sterimol/B1: 2.41752  Sterimol/B2: 4.19765  Sterimol/B3: 7.235
  Sterimol/B4: 8.16554  Sterimol/L: 17.1196 
 
 Surface and Volume Properties
  Accessible surface: 658.016  Positive charged surface: 398.361  Negative charged surface: 259.655  Volume: 346.75
  Hydrophobic surface: 443.208  Hydrophilic surface: 214.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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:  
   

Ions/Tautomers related molecules


MMs01960491
IBS-ZINC06660155