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


CHEMSTAR-ZINC04047906

 MMsINC code: MMs01090246
Type: Neutral
Formula: C28H24BrN3O2
SMILES:   Brc1ccc(cc1)Cn1c2c(cccc2)c(\C=C(/C(=O)Nc2cc(OCC)ccc2)\C#N)c1
C
InChI:   InChI=1/C28H24BrN3O2/c1-3-34-24-8-6-7-23(16-24)31-28(33)21(17-30)15-26-19(2)32(27-10-5-4-9-25(26)27)18-20-11-13-22(29)14-12-20/h4-16H,3,18H2,1-2H3,(H,31,33)/b21-15+

Download   format file 
Drug Similarity  |  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)=114.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.423 g/mol  logS: -7.98083  SlogP: 6.9713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314876  Sterimol/B1: 2.5862  Sterimol/B2: 3.83414  Sterimol/B3: 4.94308
  Sterimol/B4: 9.42753  Sterimol/L: 21.1688 
 
 Surface and Volume Properties
  Accessible surface: 787.314  Positive charged surface: 405.368  Negative charged surface: 378.991  Volume: 464.875
  Hydrophobic surface: 654.116  Hydrophilic surface: 133.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.