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CHEMDIV-ZINC02907836

 MMsINC code: MMs00888824
Type: Neutral
Formula: C24H33NO2
SMILES:   O1CCN(CC1)CC(C(O)(C(C)C)c1ccc(cc1)CC)c1ccccc1
InChI:   InChI=1/C24H33NO2/c1-4-20-10-12-22(13-11-20)24(26,19(2)3)23(21-8-6-5-7-9-21)18-25-14-16-27-17-15-25/h5-13,19,23,26H,4,14-18H2,1-3H3/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.533 g/mol  logS: -4.76909  SlogP: 4.52007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190029  Sterimol/B1: 3.95872  Sterimol/B2: 4.51999  Sterimol/B3: 5.30544
  Sterimol/B4: 7.83819  Sterimol/L: 16.1905 
 
 Surface and Volume Properties
  Accessible surface: 624.383  Positive charged surface: 460.728  Negative charged surface: 163.654  Volume: 391.625
  Hydrophobic surface: 539.264  Hydrophilic surface: 85.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs00888825
CHEMDIV-ZINC02907836