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


CHEMBRIDGE-ZINC01076009

 MMsINC code: MMs00659000
Type: Neutral
Formula: C19H22BrN3O3
SMILES:   Brc1oc(cc1)C(=O)Nc1ccc(N2CCN(CC2)C(=O)CCC)cc1
InChI:   InChI=1/C19H22BrN3O3/c1-2-3-18(24)23-12-10-22(11-13-23)15-6-4-14(5-7-15)21-19(25)16-8-9-17(20)26-16/h4-9H,2-3,10-13H2,1H3,(H,21,25)

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)=131.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.307 g/mol  logS: -5.37527  SlogP: 3.7431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376467  Sterimol/B1: 2.19299  Sterimol/B2: 3.47968  Sterimol/B3: 5.06536
  Sterimol/B4: 5.39232  Sterimol/L: 22.0583 
 
 Surface and Volume Properties
  Accessible surface: 664.991  Positive charged surface: 395.542  Negative charged surface: 269.449  Volume: 360.75
  Hydrophobic surface: 548.198  Hydrophilic surface: 116.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.