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


CHEMDIV-ZINC02465938

 MMsINC code: MMs00878263
Type: Neutral
Formula: C22H20FN3O2
SMILES:   Fc1ccc(N2CCN(CC2)C(=O)c2noc-3c2CCc2c-3cccc2)cc1
InChI:   InChI=1/C22H20FN3O2/c23-16-6-8-17(9-7-16)25-11-13-26(14-12-25)22(27)20-19-10-5-15-3-1-2-4-18(15)21(19)28-24-20/h1-4,6-9H,5,10-14H2

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)=185.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.419 g/mol  logS: -5.31739  SlogP: 3.54164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456858  Sterimol/B1: 3.33413  Sterimol/B2: 3.45476  Sterimol/B3: 4.23797
  Sterimol/B4: 5.4613  Sterimol/L: 19.6968 
 
 Surface and Volume Properties
  Accessible surface: 611.987  Positive charged surface: 386.425  Negative charged surface: 225.562  Volume: 347
  Hydrophobic surface: 554.565  Hydrophilic surface: 57.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.