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CHEMBRIDGE-ZINC00356479

 MMsINC code: MMs00609341
Type: Neutral
Formula: C18H17FN4O
SMILES:   Fc1ccccc1Nc1nc(N2CCOCC2)c2c(n1)cccc2
InChI:   InChI=1/C18H17FN4O/c19-14-6-2-4-8-16(14)21-18-20-15-7-3-1-5-13(15)17(22-18)23-9-11-24-12-10-23/h1-8H,9-12H2,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.359 g/mol  logS: -5.18161  SlogP: 3.3491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729218  Sterimol/B1: 2.83992  Sterimol/B2: 3.28293  Sterimol/B3: 3.87892
  Sterimol/B4: 8.30663  Sterimol/L: 15.0749 
 
 Surface and Volume Properties
  Accessible surface: 555.888  Positive charged surface: 370.961  Negative charged surface: 181.093  Volume: 301
  Hydrophobic surface: 490.361  Hydrophilic surface: 65.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.