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


IBS-ZINC02128011

 MMsINC code: MMs01791902
Type: Neutral
Formula: C20H19N3O5
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)NCCC(O)=O)C(=O)Nc2c1cccc2
InChI:   InChI=1/C20H19N3O5/c24-17(25)10-11-21-18(26)16(12-13-6-2-1-3-7-13)23-19(27)14-8-4-5-9-15(14)22-20(23)28/h1-9,16H,10-12H2,(H,21,26)(H,22,28)(H,24,25)/t16-/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)=44.1053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.388 g/mol  logS: -3.71161  SlogP: 1.87647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927381  Sterimol/B1: 2.4909  Sterimol/B2: 3.68955  Sterimol/B3: 4.25678
  Sterimol/B4: 9.11123  Sterimol/L: 17.369 
 
 Surface and Volume Properties
  Accessible surface: 618.281  Positive charged surface: 357.412  Negative charged surface: 260.869  Volume: 344.625
  Hydrophobic surface: 423.001  Hydrophilic surface: 195.28
 
 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


MMs01791903
IBS-ZINC02128011