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


PUBCHEM-ZINC05854498

 MMsINC code: MMs03418845
Type: Ionized
Formula: C23H27FN4O+2
SMILES:   Fc1ccc(cc1)C[NH+]1CCN(CC1)C1Nc2cc(OC)ccc2[N+]2=C1CC=C2
InChI:   InChI=1/C23H26FN4O/c1-29-19-8-9-21-20(15-19)25-23(22-3-2-10-28(21)22)27-13-11-26(12-14-27)16-17-4-6-18(24)7-5-17/h2,4-10,15,23,25H,3,11-14,16H2,1H3/q+1/p+1/t23-/m0/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)=129.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.494 g/mol  logS: -3.87299  SlogP: 2.2554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125726  Sterimol/B1: 2.4319  Sterimol/B2: 4.08509  Sterimol/B3: 4.79096
  Sterimol/B4: 9.85756  Sterimol/L: 16.712 
 
 Surface and Volume Properties
  Accessible surface: 673.643  Positive charged surface: 497.076  Negative charged surface: 176.567  Volume: 389
  Hydrophobic surface: 602.708  Hydrophilic surface: 70.935
 
 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:  
   
Parent related molecule:


MMs03418844
PUBCHEM-ZINC05854498