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


PUBCHEM-ZINC04904332

 MMsINC code: MMs03182591
Type: Neutral
Formula: C22H29FN2O4
SMILES:   Fc1ccc(cc1)C1CC(=O)N(CC(=O)NC(C(C)C)C)C(C)=C1C(OCC)=O
InChI:   InChI=1/C22H29FN2O4/c1-6-29-22(28)21-15(5)25(12-19(26)24-14(4)13(2)3)20(27)11-18(21)16-7-9-17(23)10-8-16/h7-10,13-14,18H,6,11-12H2,1-5H3,(H,24,26)/t14-,18+/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)=105.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.482 g/mol  logS: -4.24102  SlogP: 3.1394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730399  Sterimol/B1: 2.44125  Sterimol/B2: 3.35999  Sterimol/B3: 4.31608
  Sterimol/B4: 9.01208  Sterimol/L: 17.5547 
 
 Surface and Volume Properties
  Accessible surface: 681.674  Positive charged surface: 435.736  Negative charged surface: 245.938  Volume: 390.25
  Hydrophobic surface: 529.05  Hydrophilic surface: 152.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.