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


ENAMINE-ZINC02657984

 MMsINC code: MMs01280280
Type: Neutral
Formula: C21H22FN3O3
SMILES:   Fc1ccc(cc1)CCNC(=O)CN1C(=O)C(NC1=O)(CC)c1ccccc1
InChI:   InChI=1/C21H22FN3O3/c1-2-21(16-6-4-3-5-7-16)19(27)25(20(28)24-21)14-18(26)23-13-12-15-8-10-17(22)11-9-15/h3-11H,2,12-14H2,1H3,(H,23,26)(H,24,28)/t21-/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)=56.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.423 g/mol  logS: -4.62829  SlogP: 2.65317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648782  Sterimol/B1: 2.0686  Sterimol/B2: 3.43648  Sterimol/B3: 4.37936
  Sterimol/B4: 8.93883  Sterimol/L: 17.4827 
 
 Surface and Volume Properties
  Accessible surface: 646.769  Positive charged surface: 374.612  Negative charged surface: 272.158  Volume: 360.5
  Hydrophobic surface: 508.107  Hydrophilic surface: 138.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.