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


NCID-ZINC01678273

 MMsINC code: MMs02313085
Type: Neutral
Formula: C22H23N3O5
SMILES:   O(Cc1ccccc1)C(=O)NCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C22H23N3O5/c1-29-21(27)19(11-16-12-23-18-10-6-5-9-17(16)18)25-20(26)13-24-22(28)30-14-15-7-3-2-4-8-15/h2-10,12,19,23H,11,13-14H2,1H3,(H,24,28)(H,25,26)/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)=68.8863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -4.30784  SlogP: 2.56097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697749  Sterimol/B1: 2.03721  Sterimol/B2: 4.08573  Sterimol/B3: 4.18784
  Sterimol/B4: 11.9301  Sterimol/L: 17.863 
 
 Surface and Volume Properties
  Accessible surface: 726.129  Positive charged surface: 462.26  Negative charged surface: 261.116  Volume: 387.625
  Hydrophobic surface: 542.114  Hydrophilic surface: 184.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.