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


CHEMSTAR-ZINC04132418

 MMsINC code: MMs01108286
Type: Neutral
Formula: C18H18Br2N2O2
SMILES:   Brc1cc(cc(Br)c1O)\C=N\NC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C18H18Br2N2O2/c1-18(2,3)13-6-4-12(5-7-13)17(24)22-21-10-11-8-14(19)16(23)15(20)9-11/h4-10,23H,1-3H3,(H,22,24)/b21-10+

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)=109.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.162 g/mol  logS: -7.37656  SlogP: 4.9786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182631  Sterimol/B1: 2.37452  Sterimol/B2: 4.73566  Sterimol/B3: 4.87445
  Sterimol/B4: 5.15621  Sterimol/L: 19.2415 
 
 Surface and Volume Properties
  Accessible surface: 644.514  Positive charged surface: 292.416  Negative charged surface: 352.098  Volume: 355.25
  Hydrophobic surface: 484.802  Hydrophilic surface: 159.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.