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ASINEX-ZINC00217330

 MMsINC code: MMs00093682
Type: Ionized
Formula: C16H24FN2O+
SMILES:   Fc1cc(ccc1)C(=O)NC1CC([NH2+]C(C1)(C)C)(C)C
InChI:   InChI=1/C16H23FN2O/c1-15(2)9-13(10-16(3,4)19-15)18-14(20)11-6-5-7-12(17)8-11/h5-8,13,19H,9-10H2,1-4H3,(H,18,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.379 g/mol  logS: -3.42976  SlogP: 1.8385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140181  Sterimol/B1: 2.14852  Sterimol/B2: 3.53345  Sterimol/B3: 5.6479
  Sterimol/B4: 6.08217  Sterimol/L: 14.6151 
 
 Surface and Volume Properties
  Accessible surface: 531.216  Positive charged surface: 341.267  Negative charged surface: 189.949  Volume: 288
  Hydrophobic surface: 419.897  Hydrophilic surface: 111.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00093681
ASINEX-ZINC00217330