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


PUBCHEM-ZINC05547924

 MMsINC code: MMs03303894
Type: Neutral
Formula: C19H19BrN2O3
SMILES:   Brc1cc(\C=N\NC(=O)c2cc(ccc2)C)c(OC(=O)C(C)C)cc1
InChI:   InChI=1/C19H19BrN2O3/c1-12(2)19(24)25-17-8-7-16(20)10-15(17)11-21-22-18(23)14-6-4-5-13(3)9-14/h4-12H,1-3H3,(H,22,23)/b21-11+

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)=100.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.276 g/mol  logS: -5.85952  SlogP: 4.08282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421075  Sterimol/B1: 2.76348  Sterimol/B2: 4.33479  Sterimol/B3: 4.80404
  Sterimol/B4: 6.90794  Sterimol/L: 17.5489 
 
 Surface and Volume Properties
  Accessible surface: 635.87  Positive charged surface: 333.759  Negative charged surface: 302.111  Volume: 351.5
  Hydrophobic surface: 525.607  Hydrophilic surface: 110.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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.