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


CHEMDIV-ZINC02926507

 MMsINC code: MMs00892591
Type: Neutral
Formula: C20H21F2N3O2
SMILES:   Fc1cc(-n2c3c(nc2C)cc(cc3)C(=O)NCCCOCC)ccc1F
InChI:   InChI=1/C20H21F2N3O2/c1-3-27-10-4-9-23-20(26)14-5-8-19-18(11-14)24-13(2)25(19)15-6-7-16(21)17(22)12-15/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,23,26)

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)=76.0399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.403 g/mol  logS: -4.92245  SlogP: 3.76852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205724  Sterimol/B1: 3.36689  Sterimol/B2: 3.6283  Sterimol/B3: 3.69964
  Sterimol/B4: 6.71008  Sterimol/L: 20.3244 
 
 Surface and Volume Properties
  Accessible surface: 672.208  Positive charged surface: 417.152  Negative charged surface: 255.056  Volume: 347.125
  Hydrophobic surface: 571.871  Hydrophilic surface: 100.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.