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


IBS-ZINC02128512

 MMsINC code: MMs01792033
Type: Neutral
Formula: C20H19N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)CCC(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C20H19N3O4/c24-18(22-17(20(26)27)12-14-6-2-1-3-7-14)10-11-23-13-21-16-9-5-4-8-15(16)19(23)25/h1-9,13,17H,10-12H2,(H,22,24)(H,26,27)/t17-/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)=53.9517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.389 g/mol  logS: -3.86144  SlogP: 2.00437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496986  Sterimol/B1: 2.54594  Sterimol/B2: 3.48106  Sterimol/B3: 3.72104
  Sterimol/B4: 9.2902  Sterimol/L: 17.2023 
 
 Surface and Volume Properties
  Accessible surface: 632.444  Positive charged surface: 371.469  Negative charged surface: 260.975  Volume: 341.625
  Hydrophobic surface: 450.971  Hydrophilic surface: 181.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01792034
IBS-ZINC02128512