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


CHEMBRIDGE-ZINC02848261

 MMsINC code: MMs00726489
Type: Neutral
Formula: C18H21BrN2O2
SMILES:   Brc1cc(ccc1OCC(=O)Nc1nccc(c1)C)C(C)(C)C
InChI:   InChI=1/C18H21BrN2O2/c1-12-7-8-20-16(9-12)21-17(22)11-23-15-6-5-13(10-14(15)19)18(2,3)4/h5-10H,11H2,1-4H3,(H,20,21,22)

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)=93.8992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.282 g/mol  logS: -6.0687  SlogP: 4.46752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191374  Sterimol/B1: 2.40859  Sterimol/B2: 3.52142  Sterimol/B3: 3.72482
  Sterimol/B4: 6.97894  Sterimol/L: 19.4119 
 
 Surface and Volume Properties
  Accessible surface: 621.093  Positive charged surface: 370.888  Negative charged surface: 250.205  Volume: 335.125
  Hydrophobic surface: 506.543  Hydrophilic surface: 114.55
 
 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.