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


MAYBRIDGE-ZINC01040784

 MMsINC code: MMs02153934
Type: Neutral
Formula: C22H19N3O4
SMILES:   O=C1N(OCc2c[nH+]c(C)c([O-])c2CO)C(=Nc2c1cccc2)c1ccccc1
InChI:   InChI=1/C22H19N3O4/c1-14-20(27)18(12-26)16(11-23-14)13-29-25-21(15-7-3-2-4-8-15)24-19-10-6-5-9-17(19)22(25)28/h2-11,26-27H,12-13H2,1H3

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)=115.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.411 g/mol  logS: -4.5762  SlogP: 3.64392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120749  Sterimol/B1: 2.65714  Sterimol/B2: 4.25025  Sterimol/B3: 5.59632
  Sterimol/B4: 7.32418  Sterimol/L: 17.1816 
 
 Surface and Volume Properties
  Accessible surface: 633.038  Positive charged surface: 378.438  Negative charged surface: 254.6  Volume: 360
  Hydrophobic surface: 462.598  Hydrophilic surface: 170.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 1
  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.