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


ANALYTICONDISCOVERY-ZINC04260186

 MMsINC code: MMs00034293
Type: Neutral
Formula: C23H21FN4O3
SMILES:   Fc1cc(ccc1)C(=O)N1CC2N(CC1)C(=O)C(NC2=O)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H21FN4O3/c24-16-5-3-4-14(10-16)22(30)27-8-9-28-20(13-27)21(29)26-19(23(28)31)11-15-12-25-18-7-2-1-6-17(15)18/h1-7,10,12,19-20,25H,8-9,11,13H2,(H,26,29)/t19-,20+/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)=170.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.444 g/mol  logS: -4.3761  SlogP: 1.70107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064306  Sterimol/B1: 2.98497  Sterimol/B2: 3.18366  Sterimol/B3: 3.6299
  Sterimol/B4: 8.77327  Sterimol/L: 15.2986 
 
 Surface and Volume Properties
  Accessible surface: 633.361  Positive charged surface: 364.633  Negative charged surface: 265.631  Volume: 375.875
  Hydrophobic surface: 473.28  Hydrophilic surface: 160.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.