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


PUBCHEM-ZINC06494645

 MMsINC code: MMs03767415
Type: Neutral
Formula: C21H23FN4O4
SMILES:   Fc1ccc(-n2nc(c3nc4CC(C)C(=Cc4nc23)C)C(O)C(O)C(O)CO)cc1
InChI:   InChI=1/C21H23FN4O4/c1-10-7-14-15(8-11(10)2)24-21-18(23-14)17(20(30)19(29)16(28)9-27)25-26(21)13-5-3-12(22)4-6-13/h3-6,8,10,16,19-20,27-30H,7,9H2,1-2H3/t10-,16+,19+,20-/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)=156.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.437 g/mol  logS: -3.38298  SlogP: 1.39307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663093  Sterimol/B1: 2.36599  Sterimol/B2: 3.48369  Sterimol/B3: 3.8381
  Sterimol/B4: 12.1873  Sterimol/L: 16.2924 
 
 Surface and Volume Properties
  Accessible surface: 676.42  Positive charged surface: 431.239  Negative charged surface: 245.181  Volume: 371.875
  Hydrophobic surface: 478.452  Hydrophilic surface: 197.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.