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


IBS-ZINC06660145

 MMsINC code: MMs01960480
Type: Neutral
Formula: C22H21F2N3O3
SMILES:   Fc1cc(F)ccc1NC(=O)C1CCC(CC1)CN1C(=O)c2c(NC1=O)cccc2
InChI:   InChI=1/C22H21F2N3O3/c23-15-9-10-19(17(24)11-15)25-20(28)14-7-5-13(6-8-14)12-27-21(29)16-3-1-2-4-18(16)26-22(27)30/h1-4,9-11,13-14H,5-8,12H2,(H,25,28)(H,26,30)/t13-,14+

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)=64.4046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.424 g/mol  logS: -5.20703  SlogP: 4.3976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800746  Sterimol/B1: 3.78349  Sterimol/B2: 3.86643  Sterimol/B3: 4.99223
  Sterimol/B4: 5.57535  Sterimol/L: 17.9305 
 
 Surface and Volume Properties
  Accessible surface: 631.227  Positive charged surface: 365.696  Negative charged surface: 265.531  Volume: 363.75
  Hydrophobic surface: 527.851  Hydrophilic surface: 103.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.