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CHEMDIV-ZINC00221269

 MMsINC code: MMs00843592
Type: Neutral
Formula: C17H24FN3O2
SMILES:   Fc1ccccc1CN1CCN(CC(=O)NCCC(C)C)C1=O
InChI:   InChI=1/C17H24FN3O2/c1-13(2)7-8-19-16(22)12-21-10-9-20(17(21)23)11-14-5-3-4-6-15(14)18/h3-6,13H,7-12H2,1-2H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.396 g/mol  logS: -3.33606  SlogP: 2.492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494415  Sterimol/B1: 2.59171  Sterimol/B2: 3.58267  Sterimol/B3: 4.76695
  Sterimol/B4: 5.47849  Sterimol/L: 19.2541 
 
 Surface and Volume Properties
  Accessible surface: 605.098  Positive charged surface: 429.462  Negative charged surface: 175.636  Volume: 318.75
  Hydrophobic surface: 478.787  Hydrophilic surface: 126.311
 
 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: no related molecules available.