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


IFLAB-ZINC02966171

 MMsINC code: MMs02003965
Type: Neutral
Formula: C20H22BrN2O2+
SMILES:   Brc1ccc([N+]=2CC(O)(N3C=2CCCC3)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C20H22BrN2O2/c1-25-18-11-5-15(6-12-18)20(24)14-22(17-9-7-16(21)8-10-17)19-4-2-3-13-23(19)20/h5-12,24H,2-4,13-14H2,1H3/q+1/t20-/m0/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)=100.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.312 g/mol  logS: -4.7906  SlogP: 4.1565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272471  Sterimol/B1: 2.20064  Sterimol/B2: 4.02932  Sterimol/B3: 6.5005
  Sterimol/B4: 7.67981  Sterimol/L: 15.9318 
 
 Surface and Volume Properties
  Accessible surface: 610.793  Positive charged surface: 375.82  Negative charged surface: 234.974  Volume: 353.625
  Hydrophobic surface: 555.846  Hydrophilic surface: 54.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.