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


AURORAFEINCHEMIE-ZINC02658178

 MMsINC code: MMs00455400
Type: Neutral
Formula: C21H24FN3O5
SMILES:   Fc1ccccc1C(=O)NNC(=O)C(NC(=O)c1cc(OC)cc(OC)c1)C(C)C
InChI:   InChI=1/C21H24FN3O5/c1-12(2)18(21(28)25-24-20(27)16-7-5-6-8-17(16)22)23-19(26)13-9-14(29-3)11-15(10-13)30-4/h5-12,18H,1-4H3,(H,23,26)(H,24,27)(H,25,28)/t18-/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)=121.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.437 g/mol  logS: -4.88246  SlogP: 2.0585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046132  Sterimol/B1: 2.26635  Sterimol/B2: 3.76076  Sterimol/B3: 4.14988
  Sterimol/B4: 9.2966  Sterimol/L: 21.3692 
 
 Surface and Volume Properties
  Accessible surface: 701.716  Positive charged surface: 445.873  Negative charged surface: 255.843  Volume: 382.25
  Hydrophobic surface: 536.84  Hydrophilic surface: 164.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.