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


PUBCHEM-ZINC04762065

 MMsINC code: MMs03167582
Type: Neutral
Formula: C21H25N3O5
SMILES:   O(Cc1ccccc1)C(=O)NC(C(O)C)C(=O)NC(Cc1ccccc1)C(=O)N
InChI:   InChI=1/C21H25N3O5/c1-14(25)18(24-21(28)29-13-16-10-6-3-7-11-16)20(27)23-17(19(22)26)12-15-8-4-2-5-9-15/h2-11,14,17-18,25H,12-13H2,1H3,(H2,22,26)(H,23,27)(H,24,28)/t14-,17-,18+/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)=83.5678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.447 g/mol  logS: -4.013  SlogP: 1.14137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750545  Sterimol/B1: 2.49532  Sterimol/B2: 3.13183  Sterimol/B3: 6.27062
  Sterimol/B4: 8.47214  Sterimol/L: 18.0695 
 
 Surface and Volume Properties
  Accessible surface: 681.238  Positive charged surface: 411.086  Negative charged surface: 270.152  Volume: 379.875
  Hydrophobic surface: 462.611  Hydrophilic surface: 218.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.