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


ASINEX-ZINC03660965

 MMsINC code: MMs00289600
Type: Neutral
Formula: C24H22BrNO
SMILES:   Brc1ccc(cc1)COc1ccc(cc1CC=C)\C=N\c1ccc(cc1)C
InChI:   InChI=1/C24H22BrNO/c1-3-4-21-15-20(16-26-23-12-5-18(2)6-13-23)9-14-24(21)27-17-19-7-10-22(25)11-8-19/h3,5-16H,1,4,17H2,2H3/b26-16+

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)=89.9822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.35 g/mol  logS: -7.85037  SlogP: 7.08199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397363  Sterimol/B1: 3.1429  Sterimol/B2: 3.54117  Sterimol/B3: 3.68629
  Sterimol/B4: 6.84317  Sterimol/L: 22.794 
 
 Surface and Volume Properties
  Accessible surface: 730.753  Positive charged surface: 381.838  Negative charged surface: 348.916  Volume: 394.125
  Hydrophobic surface: 661.059  Hydrophilic surface: 69.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.