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CHEMBRIDGE-ZINC04915438

 MMsINC code: MMs00811320
Type: Neutral
Formula: C24H33NO2
SMILES:   O1C(CN(CC1C)CCCOc1ccc(cc1)C(C)(C)c1ccccc1)C
InChI:   InChI=1/C24H33NO2/c1-19-17-25(18-20(2)27-19)15-8-16-26-23-13-11-22(12-14-23)24(3,4)21-9-6-5-7-10-21/h5-7,9-14,19-20H,8,15-18H2,1-4H3/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.533 g/mol  logS: -5.62764  SlogP: 4.8906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558929  Sterimol/B1: 2.97319  Sterimol/B2: 3.90209  Sterimol/B3: 5.50888
  Sterimol/B4: 5.83059  Sterimol/L: 21.0142 
 
 Surface and Volume Properties
  Accessible surface: 696.949  Positive charged surface: 490.55  Negative charged surface: 206.399  Volume: 397.875
  Hydrophobic surface: 607.627  Hydrophilic surface: 89.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00811321
CHEMBRIDGE-ZINC04915438