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


COMGENEX-ZINC06723056

 MMsINC code: MMs01193730
Type: Ionized
Formula: C24H28FN4O2+
SMILES:   Fc1ccccc1C(=O)Nc1cc2cc(n(c2cc1)CC)C(=O)N1CC[NH+](CC1)CC
InChI:   InChI=1/C24H27FN4O2/c1-3-27-11-13-28(14-12-27)24(31)22-16-17-15-18(9-10-21(17)29(22)4-2)26-23(30)19-7-5-6-8-20(19)25/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,26,30)/p+1

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)=81.8628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.512 g/mol  logS: -4.70358  SlogP: 2.6796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535101  Sterimol/B1: 2.22933  Sterimol/B2: 2.58522  Sterimol/B3: 5.7399
  Sterimol/B4: 8.26882  Sterimol/L: 20.6277 
 
 Surface and Volume Properties
  Accessible surface: 715.222  Positive charged surface: 464.189  Negative charged surface: 245.785  Volume: 415.875
  Hydrophobic surface: 583.456  Hydrophilic surface: 131.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01193729
COMGENEX-ZINC06723056