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ENAMINE-ZINC04864102

 MMsINC code: MMs01558703
Type: Tautomer
Formula: C18H23NO2
SMILES:   O=C1CC(C\C(=N/C(C)C)\C1C(=O)CC)c1ccccc1
InChI:   InChI=1/C18H23NO2/c1-4-16(20)18-15(19-12(2)3)10-14(11-17(18)21)13-8-6-5-7-9-13/h5-9,12,14,18H,4,10-11H2,1-3H3/b19-15+/t14-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.387 g/mol  logS: -2.916  SlogP: 3.5778  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122786  Sterimol/B1: 2.85683  Sterimol/B2: 3.37713  Sterimol/B3: 4.02905
  Sterimol/B4: 7.59208  Sterimol/L: 15.6505 
 
 Surface and Volume Properties
  Accessible surface: 554.439  Positive charged surface: 359.664  Negative charged surface: 194.775  Volume: 299
  Hydrophobic surface: 441.118  Hydrophilic surface: 113.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01558701
ENAMINE-ZINC04864102