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ASINEX-ZINC04414143

 MMsINC code: MMs00334649
Type: Neutral
Formula: C17H16FN3O2
SMILES:   Fc1ccc(N2CC(CC2=O)C(=O)NCc2ncccc2)cc1
InChI:   InChI=1/C17H16FN3O2/c18-13-4-6-15(7-5-13)21-11-12(9-16(21)22)17(23)20-10-14-3-1-2-8-19-14/h1-8,12H,9-11H2,(H,20,23)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.332 g/mol  logS: -2.39845  SlogP: 2.1564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259809  Sterimol/B1: 2.27107  Sterimol/B2: 3.4224  Sterimol/B3: 4.29697
  Sterimol/B4: 4.60645  Sterimol/L: 18.8277 
 
 Surface and Volume Properties
  Accessible surface: 558.794  Positive charged surface: 339.055  Negative charged surface: 219.739  Volume: 287.5
  Hydrophobic surface: 464.664  Hydrophilic surface: 94.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.