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


CHEMBRIDGE-ZINC04832366

 MMsINC code: MMs00795026
Type: Neutral
Formula: C18H19BrN2O2
SMILES:   Brc1cc(ccc1)/C(=N/OC(=O)c1ccc(cc1)C(C)(C)C)/N
InChI:   InChI=1/C18H19BrN2O2/c1-18(2,3)14-9-7-12(8-10-14)17(22)23-21-16(20)13-5-4-6-15(19)11-13/h4-11H,1-3H3,(H2,20,21)

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)=115.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.266 g/mol  logS: -7.0382  SlogP: 4.2239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196663  Sterimol/B1: 2.37522  Sterimol/B2: 4.40353  Sterimol/B3: 4.87401
  Sterimol/B4: 4.97466  Sterimol/L: 18.4625 
 
 Surface and Volume Properties
  Accessible surface: 603.477  Positive charged surface: 299.254  Negative charged surface: 304.223  Volume: 328.125
  Hydrophobic surface: 451.958  Hydrophilic surface: 151.519
 
 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.