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ENAMINE-ZINC06234546

 MMsINC code: MMs01660065
Type: Ionized
Formula: C23H20NO2-
SMILES:   O=C([O-])c1c2CC(C\C(\c2nc2c1cccc2)=C/c1ccccc1C)C
InChI:   InChI=1/C23H21NO2/c1-14-11-17(13-16-8-4-3-7-15(16)2)22-19(12-14)21(23(25)26)18-9-5-6-10-20(18)24-22/h3-10,13-14H,11-12H2,1-2H3,(H,25,26)/p-1/b17-13+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.418 g/mol  logS: -6.18321  SlogP: 4.02959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104162  Sterimol/B1: 2.25789  Sterimol/B2: 4.64901  Sterimol/B3: 6.39302
  Sterimol/B4: 6.91285  Sterimol/L: 16.2412 
 
 Surface and Volume Properties
  Accessible surface: 594.94  Positive charged surface: 328.147  Negative charged surface: 261.574  Volume: 343.5
  Hydrophobic surface: 484.996  Hydrophilic surface: 109.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs01660064
ENAMINE-ZINC06234546