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


PUBCHEM-ZINC04702493

 MMsINC code: MMs03160504
Type: Neutral
Formula: C19H21BrN2O2
SMILES:   Brc1cc(ccc1OC)\C=N\NC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C19H21BrN2O2/c1-19(2,3)15-8-6-14(7-9-15)18(23)22-21-12-13-5-10-17(24-4)16(20)11-13/h5-12H,1-4H3,(H,22,23)/b21-12+

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)=116.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.293 g/mol  logS: -6.6985  SlogP: 4.5191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151185  Sterimol/B1: 2.37523  Sterimol/B2: 4.09997  Sterimol/B3: 4.874
  Sterimol/B4: 5.05657  Sterimol/L: 20.8682 
 
 Surface and Volume Properties
  Accessible surface: 637.59  Positive charged surface: 364.808  Negative charged surface: 272.782  Volume: 347
  Hydrophobic surface: 509.452  Hydrophilic surface: 128.138
 
 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.