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ASINEX-ZINC00088139

 MMsINC code: MMs00072787
Type: Neutral
Formula: C20H20FN3O
SMILES:   Fc1ccc(cc1)C(=O)N1CCN(CC1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H20FN3O/c21-17-7-5-15(6-8-17)20(25)24-11-9-23(10-12-24)14-16-13-22-19-4-2-1-3-18(16)19/h1-8,13,22H,9-12,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.398 g/mol  logS: -3.82453  SlogP: 3.5314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509223  Sterimol/B1: 2.50974  Sterimol/B2: 3.09858  Sterimol/B3: 3.99143
  Sterimol/B4: 6.99176  Sterimol/L: 17.6077 
 
 Surface and Volume Properties
  Accessible surface: 576.708  Positive charged surface: 352.577  Negative charged surface: 220.946  Volume: 322.125
  Hydrophobic surface: 487.424  Hydrophilic surface: 89.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00072788
ASINEX-ZINC00088139