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CHEMDIV-ZINC00094855

 MMsINC code: MMs00832263
Type: Neutral
Formula: C23H25NO2
SMILES:   OC(=O)CCc1n(c(cc1)-c1ccc(cc1)C)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C23H25NO2/c1-16(2)18-8-10-20(11-9-18)24-21(13-15-23(25)26)12-14-22(24)19-6-4-17(3)5-7-19/h4-12,14,16H,13,15H2,1-3H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.458 g/mol  logS: -5.98514  SlogP: 5.59329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868749  Sterimol/B1: 2.77575  Sterimol/B2: 4.31266  Sterimol/B3: 6.33181
  Sterimol/B4: 7.10988  Sterimol/L: 16.035 
 
 Surface and Volume Properties
  Accessible surface: 629.081  Positive charged surface: 386.825  Negative charged surface: 242.257  Volume: 362.875
  Hydrophobic surface: 483.309  Hydrophilic surface: 145.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00832264
CHEMDIV-ZINC00094855