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


PUBCHEM-ZINC02963895

 MMsINC code: MMs02968295
Type: Neutral
Formula: C25H18BrNO2
SMILES:   BrC12C3C(C(c4c1cccc4)c1c2cccc1)C(=O)N(c1ccccc1C)C3=O
InChI:   InChI=1/C25H18BrNO2/c1-14-8-2-7-13-19(14)27-23(28)21-20-15-9-3-5-11-17(15)25(26,22(21)24(27)29)18-12-6-4-10-16(18)20/h2-13,20-22H,1H3/t20-,21-,22-,25-/m1/s1

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)=185.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.328 g/mol  logS: -6.50072  SlogP: 5.20972  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1487  Sterimol/B1: 3.78576  Sterimol/B2: 4.148  Sterimol/B3: 5.69996
  Sterimol/B4: 6.41371  Sterimol/L: 15.301 
 
 Surface and Volume Properties
  Accessible surface: 609.182  Positive charged surface: 286.461  Negative charged surface: 322.721  Volume: 374.75
  Hydrophobic surface: 495.237  Hydrophilic surface: 113.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.