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NCID-ZINC01758827

 MMsINC code: MMs02366166
Type: Tautomer
Formula: C17H17NO2
SMILES:   O=C(\C=C(\O)/c1c(cc(cc1C)C)C)c1cccnc1
InChI:   InChI=1/C17H17NO2/c1-11-7-12(2)17(13(3)8-11)16(20)9-15(19)14-5-4-6-18-10-14/h4-10,20H,1-3H3/b16-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.328 g/mol  logS: -3.80121  SlogP: 3.78866  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.171358  Sterimol/B1: 2.48841  Sterimol/B2: 3.30589  Sterimol/B3: 5.11027
  Sterimol/B4: 6.82163  Sterimol/L: 14.7723 
 
 Surface and Volume Properties
  Accessible surface: 500.85  Positive charged surface: 323.559  Negative charged surface: 177.291  Volume: 268.125
  Hydrophobic surface: 436.671  Hydrophilic surface: 64.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02366162
NCID-ZINC01758827