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PUBCHEM-ZINC05850073

 MMsINC code: MMs03416247
Type: Neutral
Formula: C24H21NO2
SMILES:   OC(=O)CCc1c2c([nH]c1C(c1ccccc1)c1ccccc1)cccc2
InChI:   InChI=1/C24H21NO2/c26-22(27)16-15-20-19-13-7-8-14-21(19)25-24(20)23(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,23,25H,15-16H2,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.437 g/mol  logS: -5.18588  SlogP: 5.36527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.460282  Sterimol/B1: 2.85681  Sterimol/B2: 4.21886  Sterimol/B3: 8.30799
  Sterimol/B4: 8.43764  Sterimol/L: 12.8368 
 
 Surface and Volume Properties
  Accessible surface: 620.638  Positive charged surface: 330.789  Negative charged surface: 285.011  Volume: 355.75
  Hydrophobic surface: 518.317  Hydrophilic surface: 102.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs03416248
PUBCHEM-ZINC05850073