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


IBS-ZINC02295545

 MMsINC code: MMs01826192
Type: Neutral
Formula: C22H24N2O5
SMILES:   O(C)c1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C22H24N2O5/c1-14(2)19(22(27)28)24-21(26)18(13-15-9-11-17(29-3)12-10-15)23-20(25)16-7-5-4-6-8-16/h4-14,19H,1-3H3,(H,23,25)(H,24,26)(H,27,28)/b18-13-/t19-/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)=139.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -4.81982  SlogP: 2.6915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608147  Sterimol/B1: 3.19786  Sterimol/B2: 4.11917  Sterimol/B3: 5.54472
  Sterimol/B4: 6.99556  Sterimol/L: 18.093 
 
 Surface and Volume Properties
  Accessible surface: 666.731  Positive charged surface: 405.647  Negative charged surface: 261.084  Volume: 380.75
  Hydrophobic surface: 496.795  Hydrophilic surface: 169.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:  
   

Ions/Tautomers related molecules


MMs01826193
IBS-ZINC02295545