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


PUBCHEM-ZINC04710826

 MMsINC code: MMs03161919
Type: Neutral
Formula: C22H33FN4O3
SMILES:   Fc1cc(ccc1)C(=O)NC(C(CC)C)C(=O)N1CC(N(CC1)C(=O)NC(C)C)C
InChI:   InChI=1/C22H33FN4O3/c1-6-15(4)19(25-20(28)17-8-7-9-18(23)12-17)21(29)26-10-11-27(16(5)13-26)22(30)24-14(2)3/h7-9,12,14-16,19H,6,10-11,13H2,1-5H3,(H,24,30)(H,25,28)/t15-,16-,19-/m1/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)=105.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.529 g/mol  logS: -4.17681  SlogP: 2.6209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133765  Sterimol/B1: 2.06393  Sterimol/B2: 4.53556  Sterimol/B3: 5.47932
  Sterimol/B4: 8.59913  Sterimol/L: 19.32 
 
 Surface and Volume Properties
  Accessible surface: 713.249  Positive charged surface: 469.798  Negative charged surface: 243.452  Volume: 409.25
  Hydrophobic surface: 551.386  Hydrophilic surface: 161.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.