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PUBCHEM-ZINC03607665

 MMsINC code: MMs03020609
Type: Neutral
Formula: C24H33NO2
SMILES:   O(CCC)c1ccc(cc1)C(O)C(N1CCC(CC1)Cc1ccccc1)C
InChI:   InChI=1/C24H33NO2/c1-3-17-27-23-11-9-22(10-12-23)24(26)19(2)25-15-13-21(14-16-25)18-20-7-5-4-6-8-20/h4-12,19,21,24,26H,3,13-18H2,1-2H3/t19-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.533 g/mol  logS: -4.73189  SlogP: 4.94747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345653  Sterimol/B1: 3.43347  Sterimol/B2: 4.28421  Sterimol/B3: 4.34298
  Sterimol/B4: 4.75901  Sterimol/L: 21.9941 
 
 Surface and Volume Properties
  Accessible surface: 683.107  Positive charged surface: 465.426  Negative charged surface: 217.681  Volume: 396.5
  Hydrophobic surface: 604.591  Hydrophilic surface: 78.516
 
 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


MMs03020610
PUBCHEM-ZINC03607665