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CHEMDIV-ZINC02907809

 MMsINC code: MMs00888798
Type: Neutral
Formula: C24H33NO2
SMILES:   O1CCN(CC1)CC(C(O)(CCC)c1ccc(cc1)CC)c1ccccc1
InChI:   InChI=1/C24H33NO2/c1-3-14-24(26,22-12-10-20(4-2)11-13-22)23(21-8-6-5-7-9-21)19-25-15-17-27-18-16-25/h5-13,23,26H,3-4,14-19H2,1-2H3/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.533 g/mol  logS: -5.08254  SlogP: 4.66417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178602  Sterimol/B1: 2.22348  Sterimol/B2: 3.40338  Sterimol/B3: 4.4932
  Sterimol/B4: 11.4665  Sterimol/L: 15.2885 
 
 Surface and Volume Properties
  Accessible surface: 660.524  Positive charged surface: 488.761  Negative charged surface: 171.763  Volume: 396.625
  Hydrophobic surface: 585.202  Hydrophilic surface: 75.322
 
 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


MMs00888799
CHEMDIV-ZINC02907809