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NIH-ZINC02939692

 MMsINC code: MMs02525084
Type: Neutral
Formula: C18H20FN3O3
SMILES:   Fc1ccc(NC(=O)CCN2CCN(CC2)C(=O)c2occc2)cc1
InChI:   InChI=1/C18H20FN3O3/c19-14-3-5-15(6-4-14)20-17(23)7-8-21-9-11-22(12-10-21)18(24)16-2-1-13-25-16/h1-6,13H,7-12H2,(H,20,23)

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Potential Energy
Epot(MMFF94)=91.0311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.374 g/mol  logS: -3.39665  SlogP: 2.2053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022574  Sterimol/B1: 2.30317  Sterimol/B2: 3.01441  Sterimol/B3: 3.83685
  Sterimol/B4: 6.71246  Sterimol/L: 19.869 
 
 Surface and Volume Properties
  Accessible surface: 611.943  Positive charged surface: 388.68  Negative charged surface: 223.263  Volume: 318.625
  Hydrophobic surface: 529.248  Hydrophilic surface: 82.695
 
 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


MMs02525085
NIH-ZINC02939692