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ASINEX-ZINC00109813

 MMsINC code: MMs00076435
Type: Neutral
Formula: C18H16FN3O
SMILES:   Fc1ccccc1-c1nc(N2CCOCC2)c2c(n1)cccc2
InChI:   InChI=1/C18H16FN3O/c19-15-7-3-1-5-13(15)17-20-16-8-4-2-6-14(16)18(21-17)22-9-11-23-12-10-22/h1-8H,9-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.344 g/mol  logS: -5.64521  SlogP: 3.2725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793102  Sterimol/B1: 3.35271  Sterimol/B2: 3.57674  Sterimol/B3: 3.57862
  Sterimol/B4: 8.46714  Sterimol/L: 13.381 
 
 Surface and Volume Properties
  Accessible surface: 529.633  Positive charged surface: 347.719  Negative charged surface: 173.762  Volume: 291
  Hydrophobic surface: 480.434  Hydrophilic surface: 49.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.