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AURORAFEINCHEMIE-ZINC04071759

 MMsINC code: MMs00465524
Type: Ionized
Formula: C17H24NO2+
SMILES:   O(CC(O)C[NH2+]C(C)(C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C17H23NO2/c1-17(2,3)18-11-14(19)12-20-16-10-6-8-13-7-4-5-9-15(13)16/h4-10,14,18-19H,11-12H2,1-3H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.384 g/mol  logS: -3.83478  SlogP: 1.9414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397342  Sterimol/B1: 2.19709  Sterimol/B2: 4.6022  Sterimol/B3: 4.88714
  Sterimol/B4: 5.52264  Sterimol/L: 16.6302 
 
 Surface and Volume Properties
  Accessible surface: 550.934  Positive charged surface: 367.267  Negative charged surface: 173.642  Volume: 295
  Hydrophobic surface: 458.988  Hydrophilic surface: 91.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00465523
AURORAFEINCHEMIE-ZINC04071759