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


CHEMBRIDGE-ZINC02861858

 MMsINC code: MMs00728548
Type: Neutral
Formula: C21H22BrN3O3
SMILES:   Brc1cc(C)c(OCC(=O)N(Cc2onc(n2)-c2ccccc2)C(C)C)cc1
InChI:   InChI=1/C21H22BrN3O3/c1-14(2)25(20(26)13-27-18-10-9-17(22)11-15(18)3)12-19-23-21(24-28-19)16-7-5-4-6-8-16/h4-11,14H,12-13H2,1-3H3

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)=109.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.329 g/mol  logS: -6.97387  SlogP: 4.88992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101424  Sterimol/B1: 2.73189  Sterimol/B2: 3.18042  Sterimol/B3: 6.46457
  Sterimol/B4: 8.09377  Sterimol/L: 19.914 
 
 Surface and Volume Properties
  Accessible surface: 693.023  Positive charged surface: 354.611  Negative charged surface: 338.412  Volume: 387.25
  Hydrophobic surface: 583.721  Hydrophilic surface: 109.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.