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PUBCHEM-ZINC02111304

 MMsINC code: MMs02873151
Type: Neutral
Formula: C23H23NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)C)-c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C23H23NO2/c1-15-7-12-21-19(13-15)20(23(25)26)14-22(24-21)18-10-8-17(9-11-18)16-5-3-2-4-6-16/h7-14,16H,2-6H2,1H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.442 g/mol  logS: -7.7599  SlogP: 5.95612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266839  Sterimol/B1: 3.62356  Sterimol/B2: 3.62905  Sterimol/B3: 3.89545
  Sterimol/B4: 6.80369  Sterimol/L: 19.33 
 
 Surface and Volume Properties
  Accessible surface: 624.646  Positive charged surface: 390.84  Negative charged surface: 222.622  Volume: 351.25
  Hydrophobic surface: 517.388  Hydrophilic surface: 107.258
 
 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


MMs02873152
PUBCHEM-ZINC02111304