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


BACHEM-ZINC04899727

 MMsINC code: MMs00485252
Type: Neutral
Formula: C18H20N4O4
SMILES:   O=C(Nc1ccc([N+](=O)[O-])cc1)C(NC(=O)C(N)C)Cc1ccccc1
InChI:   InChI=1/C18H20N4O4/c1-12(19)17(23)21-16(11-13-5-3-2-4-6-13)18(24)20-14-7-9-15(10-8-14)22(25)26/h2-10,12,16H,11,19H2,1H3,(H,20,24)(H,21,23)/t12-,16-/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)=132.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.382 g/mol  logS: -4.39771  SlogP: 1.60797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041014  Sterimol/B1: 2.60199  Sterimol/B2: 3.46679  Sterimol/B3: 3.47484
  Sterimol/B4: 8.42755  Sterimol/L: 17.3383 
 
 Surface and Volume Properties
  Accessible surface: 590.653  Positive charged surface: 320.476  Negative charged surface: 270.177  Volume: 330
  Hydrophobic surface: 378.75  Hydrophilic surface: 211.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00485253
BACHEM-ZINC04899727