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


PUBCHEM-ZINC03838530

 MMsINC code: MMs03077575
Type: Neutral
Formula: C22H26F2N6O4
SMILES:   Fc1cc(F)ccc1NC(=O)NC1CCN(C(=O)c2n(ccc2)C)C1C(=O)NCCCC(=O)N
InChI:   InChI=1/C22H26F2N6O4/c1-29-10-3-4-17(29)21(33)30-11-8-16(19(30)20(32)26-9-2-5-18(25)31)28-22(34)27-15-7-6-13(23)12-14(15)24/h3-4,6-7,10,12,16,19H,2,5,8-9,11H2,1H3,(H2,25,31)(H,26,32)(H2,27,28,34)/t16-,19-/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)=78.9026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.484 g/mol  logS: -3.22821  SlogP: 1.449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688325  Sterimol/B1: 2.82772  Sterimol/B2: 5.07604  Sterimol/B3: 5.96243
  Sterimol/B4: 9.20366  Sterimol/L: 19.191 
 
 Surface and Volume Properties
  Accessible surface: 779.281  Positive charged surface: 496.208  Negative charged surface: 283.073  Volume: 422.5
  Hydrophobic surface: 544.396  Hydrophilic surface: 234.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.