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


IBS-ZINC01280254

 MMsINC code: MMs01765901
Type: Neutral
Formula: C21H22BrN2O3+
SMILES:   Brc1cc2c([nH]cc2C2[N+](CCc3c2c(OC)c2OCOc2c3)(C)C)cc1
InChI:   InChI=1/C21H22BrN2O3/c1-24(2)7-6-12-8-17-20(27-11-26-17)21(25-3)18(12)19(24)15-10-23-16-5-4-13(22)9-14(15)16/h4-5,8-10,19,23H,6-7,11H2,1-3H3/q+1/t19-/m1/s1

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)=137.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.322 g/mol  logS: -4.46349  SlogP: 4.48507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179316  Sterimol/B1: 2.9729  Sterimol/B2: 4.09817  Sterimol/B3: 4.21345
  Sterimol/B4: 7.27996  Sterimol/L: 15.0038 
 
 Surface and Volume Properties
  Accessible surface: 585.65  Positive charged surface: 394.108  Negative charged surface: 191.259  Volume: 363.75
  Hydrophobic surface: 470.247  Hydrophilic surface: 115.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.