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


MAYBRIDGE-ZINC00147811

MMsINC code: MMs02141041

Type: Neutral
Formula: C15H15BrN2O
SMILES:   Brc1cc(cnc1NC(=O)c1ccc(cc1)CC)C
InChI:   InChI=1/C15H15BrN2O/c1-3-11-4-6-12(7-5-11)15(19)18-14-13(16)8-10(2)9-17-14/h4-9H,3H2,1-2H3,(H,17,18,19)

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)=61.1057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.202 g/mol  logS: -4.64799  SlogP: 3.96719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166742  Sterimol/B1: 2.03145  Sterimol/B2: 3.44385  Sterimol/B3: 4.2378
  Sterimol/B4: 5.07593  Sterimol/L: 17.237 
 
 Surface and Volume Properties
  Accessible surface: 532.825  Positive charged surface: 287.333  Negative charged surface: 245.492  Volume: 274
  Hydrophobic surface: 462.03  Hydrophilic surface: 70.795
 
 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.