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CHEMDIV-ZINC05153185

 MMsINC code: MMs00993534
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.862 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: 0.176688  Sterimol/B1: 3.61125  Sterimol/B2: 4.49428  Sterimol/B3: 6.18082
  Sterimol/B4: 7.60107  Sterimol/L: 15.6356 
 
 Surface and Volume Properties
  Accessible surface: 643.529  Positive charged surface: 462.297  Negative charged surface: 181.232  Volume: 392
  Hydrophobic surface: 572.787  Hydrophilic surface: 70.742
 
 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


MMs00993535
CHEMDIV-ZINC05153185