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CHEMDIV-ZINC06811651

 MMsINC code: MMs01039395
Type: Neutral
Formula: C24H33NO2
SMILES:   O(CC)c1ccc(cc1)C(O)(C(CN1CCCC1)c1ccccc1)CCC
InChI:   InChI=1/C24H33NO2/c1-3-16-24(26,21-12-14-22(15-13-21)27-4-2)23(19-25-17-8-9-18-25)20-10-6-5-7-11-20/h5-7,10-15,23,26H,3-4,8-9,16-19H2,1-2H3/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.533 g/mol  logS: -4.73189  SlogP: 5.2641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106214  Sterimol/B1: 2.20956  Sterimol/B2: 3.3094  Sterimol/B3: 4.31607
  Sterimol/B4: 11.3935  Sterimol/L: 16.7469 
 
 Surface and Volume Properties
  Accessible surface: 666.066  Positive charged surface: 483.506  Negative charged surface: 182.561  Volume: 391.25
  Hydrophobic surface: 593.213  Hydrophilic surface: 72.853
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01039396
CHEMDIV-ZINC06811651