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


AURORAFEINCHEMIE-ZINC05350122

 MMsINC code: MMs00474706
Type: Neutral
Formula: C20H23FN4O4
SMILES:   Fc1cc2c(NC(=O)C23NC(C2C3C(=O)N(C(C)(C)C)C2=O)CCC(=O)N)cc1
InChI:   InChI=1/C20H23FN4O4/c1-19(2,3)25-16(27)14-12(6-7-13(22)26)24-20(15(14)17(25)28)10-8-9(21)4-5-11(10)23-18(20)29/h4-5,8,12,14-15,24H,6-7H2,1-3H3,(H2,22,26)(H,23,29)/t12-,14+,15-,20+/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)=97.6469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.426 g/mol  logS: -3.3797  SlogP: 0.9216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246915  Sterimol/B1: 2.52201  Sterimol/B2: 4.2027  Sterimol/B3: 4.45155
  Sterimol/B4: 9.3535  Sterimol/L: 14.3294 
 
 Surface and Volume Properties
  Accessible surface: 585.208  Positive charged surface: 366.062  Negative charged surface: 219.146  Volume: 352.875
  Hydrophobic surface: 328.221  Hydrophilic surface: 256.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.