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


PUBCHEM-ZINC05923195

 MMsINC code: MMs03444941
Type: Neutral
Formula: C21H23FN2O2
SMILES:   Fc1ccc(cc1)C(NC(=O)C(CC)c1noc2c1cccc2)(CC)C
InChI:   InChI=1/C21H23FN2O2/c1-4-16(19-17-8-6-7-9-18(17)26-24-19)20(25)23-21(3,5-2)14-10-12-15(22)13-11-14/h6-13,16H,4-5H2,1-3H3,(H,23,25)/t16-,21+/m0/s1

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)=86.8171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.425 g/mol  logS: -5.87449  SlogP: 5.2136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116896  Sterimol/B1: 2.53944  Sterimol/B2: 3.96022  Sterimol/B3: 4.50903
  Sterimol/B4: 7.85767  Sterimol/L: 17.1497 
 
 Surface and Volume Properties
  Accessible surface: 599.763  Positive charged surface: 328.363  Negative charged surface: 268.873  Volume: 345.875
  Hydrophobic surface: 512.125  Hydrophilic surface: 87.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.