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PUBCHEM-ZINC02112469

 MMsINC code: MMs02873239
Type: Neutral
Formula: C23H17NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2C)-c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C23H17NO2/c1-15-6-5-9-19-20(23(25)26)14-21(24-22(15)19)18-12-10-17(11-13-18)16-7-3-2-4-8-16/h2-14H,1H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.394 g/mol  logS: -6.92485  SlogP: 5.57542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00191376  Sterimol/B1: 2.09981  Sterimol/B2: 2.22307  Sterimol/B3: 2.51207
  Sterimol/B4: 9.59305  Sterimol/L: 18.4383 
 
 Surface and Volume Properties
  Accessible surface: 587.365  Positive charged surface: 295.383  Negative charged surface: 270.169  Volume: 333.25
  Hydrophobic surface: 481.791  Hydrophilic surface: 105.574
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02873240
PUBCHEM-ZINC02112469