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


ASINEX-ZINC01379376

 MMsINC code: MMs00252019
Type: Neutral
Formula: C20H22FN3O2
SMILES:   Fc1ccccc1CNC(=O)C1N(CCC1)C(=O)NCc1ccccc1
InChI:   InChI=1/C20H22FN3O2/c21-17-10-5-4-9-16(17)14-22-19(25)18-11-6-12-24(18)20(26)23-13-15-7-2-1-3-8-15/h1-5,7-10,18H,6,11-14H2,(H,22,25)(H,23,26)/t18-/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)=36.6068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.413 g/mol  logS: -4.05407  SlogP: 3.3489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539854  Sterimol/B1: 3.05804  Sterimol/B2: 3.455  Sterimol/B3: 4.08338
  Sterimol/B4: 6.65267  Sterimol/L: 20.1495 
 
 Surface and Volume Properties
  Accessible surface: 655.461  Positive charged surface: 403.295  Negative charged surface: 252.166  Volume: 341.5
  Hydrophobic surface: 582.537  Hydrophilic surface: 72.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.