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


COMGENEX-ZINC04172485

MMsINC code: MMs01130017

Type: Neutral
Formula: C23H23FN4O2
SMILES:   Fc1ccccc1CC=1NC(=O)C2=C(N=1)CCN(C2)C(=O)Nc1c(cccc1C)C
InChI:   InChI=1/C23H23FN4O2/c1-14-6-5-7-15(2)21(14)27-23(30)28-11-10-19-17(13-28)22(29)26-20(25-19)12-16-8-3-4-9-18(16)24/h3-9H,10-13H2,1-2H3,(H,27,30)(H,25,26,29)

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)=67.1124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.461 g/mol  logS: -5.1827  SlogP: 3.70521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111442  Sterimol/B1: 2.24712  Sterimol/B2: 4.17796  Sterimol/B3: 5.59219
  Sterimol/B4: 6.66132  Sterimol/L: 17.7409 
 
 Surface and Volume Properties
  Accessible surface: 664.328  Positive charged surface: 422.156  Negative charged surface: 242.172  Volume: 380.875
  Hydrophobic surface: 567.328  Hydrophilic surface: 97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.