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


ASINEX-ZINC04882825

 MMsINC code: MMs00393176
Type: Ionized
Formula: C22H27FN3O+
SMILES:   Fc1ccc(cc1)C[NH+]1C2CC(NC(=O)Nc3cc(ccc3)C)CC1CC2
InChI:   InChI=1/C22H26FN3O/c1-15-3-2-4-18(11-15)24-22(27)25-19-12-20-9-10-21(13-19)26(20)14-16-5-7-17(23)8-6-16/h2-8,11,19-21H,9-10,12-14H2,1H3,(H2,24,25,27)/p+1/t19-,20-,21+

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)=38.1979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.476 g/mol  logS: -4.94325  SlogP: 3.30052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981773  Sterimol/B1: 2.29093  Sterimol/B2: 4.96553  Sterimol/B3: 5.77707
  Sterimol/B4: 6.08839  Sterimol/L: 18.1383 
 
 Surface and Volume Properties
  Accessible surface: 666.335  Positive charged surface: 425.502  Negative charged surface: 240.833  Volume: 369.75
  Hydrophobic surface: 597.17  Hydrophilic surface: 69.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs00393175
ASINEX-ZINC04882825