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


AURORAFEINCHEMIE-ZINC06664307

 MMsINC code: MMs00477338
Type: Neutral
Formula: C19H20BrN3O3
SMILES:   Brc1cc(OC)c(OC)cc1CC(=O)NC(C)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C19H20BrN3O3/c1-11(19-22-14-6-4-5-7-15(14)23-19)21-18(24)9-12-8-16(25-2)17(26-3)10-13(12)20/h4-8,10-11H,9H2,1-3H3,(H,21,24)(H,22,23)/t11-/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)=78.7048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.291 g/mol  logS: -5.13026  SlogP: 3.85797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528598  Sterimol/B1: 2.18448  Sterimol/B2: 3.37524  Sterimol/B3: 4.36956
  Sterimol/B4: 8.49143  Sterimol/L: 19.7543 
 
 Surface and Volume Properties
  Accessible surface: 653.457  Positive charged surface: 425.092  Negative charged surface: 228.365  Volume: 356.75
  Hydrophobic surface: 548.029  Hydrophilic surface: 105.428
 
 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: no related molecules available.