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


CHEMDIV-ZINC04904430

 MMsINC code: MMs00962758
Type: Neutral
Formula: C22H24FN3O4
SMILES:   Fc1ccc(N2CCN(CC2)C(=O)C2ON=C(C2)c2cc(OC)ccc2OC)cc1
InChI:   InChI=1/C22H24FN3O4/c1-28-17-7-8-20(29-2)18(13-17)19-14-21(30-24-19)22(27)26-11-9-25(10-12-26)16-5-3-15(23)4-6-16/h3-8,13,21H,9-12,14H2,1-2H3/t21-/m0/s1

Download   format file 
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)=188.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.449 g/mol  logS: -4.28101  SlogP: 2.6847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469435  Sterimol/B1: 2.56354  Sterimol/B2: 2.99504  Sterimol/B3: 4.53005
  Sterimol/B4: 9.32895  Sterimol/L: 19.3379 
 
 Surface and Volume Properties
  Accessible surface: 688.696  Positive charged surface: 476.148  Negative charged surface: 212.548  Volume: 380.75
  Hydrophobic surface: 589.384  Hydrophilic surface: 99.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.