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


PUBCHEM-ZINC00745209

 MMsINC code: MMs02736232
Type: Neutral
Formula: C18H24BrN3O
SMILES:   Brc1cc(ccc1)C(=O)Nc1n(nc(c1)C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C18H24BrN3O/c1-17(2,3)14-11-15(22(21-14)18(4,5)6)20-16(23)12-8-7-9-13(19)10-12/h7-11H,1-6H3,(H,20,23)

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)=89.3549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.314 g/mol  logS: -4.9869  SlogP: 5.2619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725082  Sterimol/B1: 2.23091  Sterimol/B2: 2.91378  Sterimol/B3: 5.0181
  Sterimol/B4: 8.01167  Sterimol/L: 15.8326 
 
 Surface and Volume Properties
  Accessible surface: 612.249  Positive charged surface: 326.298  Negative charged surface: 285.951  Volume: 345.75
  Hydrophobic surface: 476.925  Hydrophilic surface: 135.324
 
 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.