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CHEMDIV-ZINC02907832

 MMsINC code: MMs00888822
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.561 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: 0.170622  Sterimol/B1: 3.58341  Sterimol/B2: 5.19751  Sterimol/B3: 5.57439
  Sterimol/B4: 6.51319  Sterimol/L: 16.7915 
 
 Surface and Volume Properties
  Accessible surface: 621.999  Positive charged surface: 459.307  Negative charged surface: 162.692  Volume: 388.125
  Hydrophobic surface: 533.951  Hydrophilic surface: 88.048
 
 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


MMs00888823
CHEMDIV-ZINC02907832