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


IBS-ZINC05197657

 MMsINC code: MMs01928823
Type: Neutral
Formula: C19H17BrN2O2
SMILES:   Brc1ccc(cc1)-c1c[nH]nc1-c1ccc(OCC(C)=C)cc1O
InChI:   InChI=1/C19H17BrN2O2/c1-12(2)11-24-15-7-8-16(18(23)9-15)19-17(10-21-22-19)13-3-5-14(20)6-4-13/h3-10,23H,1,11H2,2H3,(H,21,22)

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)=88.8968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.261 g/mol  logS: -5.93448  SlogP: 5.1667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070663  Sterimol/B1: 2.46036  Sterimol/B2: 4.67657  Sterimol/B3: 6.05286
  Sterimol/B4: 6.87167  Sterimol/L: 15.4146 
 
 Surface and Volume Properties
  Accessible surface: 613.51  Positive charged surface: 318.232  Negative charged surface: 295.278  Volume: 333.5
  Hydrophobic surface: 444.922  Hydrophilic surface: 168.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.