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CHEMDIV-ZINC05153196

 MMsINC code: MMs00993536
Type: Neutral
Formula: C24H33NO2
SMILES:   O1CCN(CC1)CC(C(O)(CCC(C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H33NO2/c1-20(2)13-14-24(26,22-11-7-4-8-12-22)23(21-9-5-3-6-10-21)19-25-15-17-27-18-16-25/h3-12,20,23,26H,13-19H2,1-2H3/t23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.533 g/mol  logS: -5.12384  SlogP: 4.7379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14654  Sterimol/B1: 3.69887  Sterimol/B2: 3.89485  Sterimol/B3: 6.83547
  Sterimol/B4: 7.21235  Sterimol/L: 15.6669 
 
 Surface and Volume Properties
  Accessible surface: 642.054  Positive charged surface: 466.594  Negative charged surface: 175.459  Volume: 392.25
  Hydrophobic surface: 574  Hydrophilic surface: 68.054
 
 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


MMs00993537
CHEMDIV-ZINC05153196