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


CHEMDIV-ZINC04104499

 MMsINC code: MMs00926809
Type: Neutral
Formula: C20H18FN3O2
SMILES:   Fc1ccc(N2C(=O)C3C(N4N(CCC4)C3c3ccccc3)C2=O)cc1
InChI:   InChI=1/C20H18FN3O2/c21-14-7-9-15(10-8-14)24-19(25)16-17(13-5-2-1-3-6-13)22-11-4-12-23(22)18(16)20(24)26/h1-3,5-10,16-18H,4,11-12H2/t16-,17+,18-/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)=141.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.381 g/mol  logS: -3.76976  SlogP: 2.4568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940605  Sterimol/B1: 2.22948  Sterimol/B2: 2.65841  Sterimol/B3: 5.16721
  Sterimol/B4: 8.55443  Sterimol/L: 15.063 
 
 Surface and Volume Properties
  Accessible surface: 548.491  Positive charged surface: 315.354  Negative charged surface: 233.137  Volume: 315.625
  Hydrophobic surface: 483.02  Hydrophilic surface: 65.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.