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


IBS-ZINC01243710

 MMsINC code: MMs01763412
Type: Neutral
Formula: C21H23N3O4
SMILES:   O(C)c1cc(ccc1OC)CC(=O)N\N=C\1/c2c(N(C(C)C)C/1=O)cccc2
InChI:   InChI=1/C21H23N3O4/c1-13(2)24-16-8-6-5-7-15(16)20(21(24)26)23-22-19(25)12-14-9-10-17(27-3)18(11-14)28-4/h5-11,13H,12H2,1-4H3,(H,22,25)/b23-20-

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)=136.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -4.89854  SlogP: 2.52177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857456  Sterimol/B1: 2.24468  Sterimol/B2: 4.62113  Sterimol/B3: 4.90225
  Sterimol/B4: 8.71423  Sterimol/L: 18.7507 
 
 Surface and Volume Properties
  Accessible surface: 680.22  Positive charged surface: 472.941  Negative charged surface: 207.279  Volume: 367.625
  Hydrophobic surface: 543.698  Hydrophilic surface: 136.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules: no related molecules available.