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


PUBCHEM-ZINC02069068

 MMsINC code: MMs02868897
Type: Neutral
Formula: C19H23BrN2O
SMILES:   Brc1cc2c(nc3c(C(=O)CC(C3)(C)C)c2NCCCC)cc1
InChI:   InChI=1/C19H23BrN2O/c1-4-5-8-21-18-13-9-12(20)6-7-14(13)22-15-10-19(2,3)11-16(23)17(15)18/h6-7,9H,4-5,8,10-11H2,1-3H3,(H,21,22)

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)=126.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.31 g/mol  logS: -5.6603  SlogP: 5.36437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771655  Sterimol/B1: 2.39461  Sterimol/B2: 3.13719  Sterimol/B3: 3.69074
  Sterimol/B4: 9.87582  Sterimol/L: 14.7674 
 
 Surface and Volume Properties
  Accessible surface: 591.198  Positive charged surface: 346.436  Negative charged surface: 240.048  Volume: 338.75
  Hydrophobic surface: 480.567  Hydrophilic surface: 110.631
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.