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


OTAVA-ZINC01892351

 MMsINC code: MMs02565045
Type: Neutral
Formula: C23H18BrNO
SMILES:   Brc1ccc(\N=C/2\C=C(Oc3c\2cc(cc3)CC)c2ccccc2)cc1
InChI:   InChI=1/C23H18BrNO/c1-2-16-8-13-22-20(14-16)21(25-19-11-9-18(24)10-12-19)15-23(26-22)17-6-4-3-5-7-17/h3-15H,2H2,1H3/b25-21+

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)=109.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.307 g/mol  logS: -8.54665  SlogP: 6.56577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393907  Sterimol/B1: 2.10152  Sterimol/B2: 4.04629  Sterimol/B3: 6.87022
  Sterimol/B4: 7.21618  Sterimol/L: 15.5401 
 
 Surface and Volume Properties
  Accessible surface: 650.022  Positive charged surface: 321.56  Negative charged surface: 328.462  Volume: 360.875
  Hydrophobic surface: 615.322  Hydrophilic surface: 34.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02565046
OTAVA-ZINC01892351