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


ENAMINE-ZINC03318294

 MMsINC code: MMs01368474
Type: Ionized
Formula: C22H21BrF3N2O+
SMILES:   Brc1cc2c(cc1)c(C[NH+]1CCN(CC1)c1cc(ccc1)C(F)(F)F)c(O)cc2
InChI:   InChI=1/C22H20BrF3N2O/c23-17-5-6-19-15(12-17)4-7-21(29)20(19)14-27-8-10-28(11-9-27)18-3-1-2-16(13-18)22(24,25)26/h1-7,12-13,29H,8-11,14H2/p+1

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)=107.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.321 g/mol  logS: -6.7654  SlogP: 4.8097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861852  Sterimol/B1: 3.22797  Sterimol/B2: 3.58783  Sterimol/B3: 4.29324
  Sterimol/B4: 6.03055  Sterimol/L: 19.3709 
 
 Surface and Volume Properties
  Accessible surface: 668.944  Positive charged surface: 324.912  Negative charged surface: 334.412  Volume: 386.875
  Hydrophobic surface: 516.677  Hydrophilic surface: 152.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs01368473
ENAMINE-ZINC03318294