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ASINEX-ZINC00675107

 MMsINC code: MMs00147966
Type: Neutral
Formula: C22H19F5N4O3
SMILES:   Fc1cc(F)ccc1NC(=O)c1c2n(nc1)C(CC(N2)c1cc(OC)c(OC)cc1)C(F)(F)
F
InChI:   InChI=1/C22H19F5N4O3/c1-33-17-6-3-11(7-18(17)34-2)16-9-19(22(25,26)27)31-20(29-16)13(10-28-31)21(32)30-15-5-4-12(23)8-14(15)24/h3-8,10,16,19,29H,9H2,1-2H3,(H,30,32)/t16-,19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.409 g/mol  logS: -5.68486  SlogP: 5.702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109914  Sterimol/B1: 2.35848  Sterimol/B2: 3.38686  Sterimol/B3: 5.09607
  Sterimol/B4: 10.5323  Sterimol/L: 18.6629 
 
 Surface and Volume Properties
  Accessible surface: 683.762  Positive charged surface: 394.08  Negative charged surface: 289.683  Volume: 390.5
  Hydrophobic surface: 518.113  Hydrophilic surface: 165.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.