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PUBCHEM-ZINC05764316

 MMsINC code: MMs03377806
Type: Neutral
Formula: C26H37NO2
SMILES:   OC1CCC2C3C(CCC12C)C1(C(C\C(=N\OCc2ccccc2)\CC1)CC3)C
InChI:   InChI=1/C26H37NO2/c1-25-14-12-20(27-29-17-18-6-4-3-5-7-18)16-19(25)8-9-21-22-10-11-24(28)26(22,2)15-13-23(21)25/h3-7,19,21-24,28H,8-17H2,1-2H3/b27-20-/t19-,21-,22-,23-,24-,25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.587 g/mol  logS: -6.54206  SlogP: 6.2292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614186  Sterimol/B1: 2.06573  Sterimol/B2: 3.62142  Sterimol/B3: 5.26674
  Sterimol/B4: 6.27902  Sterimol/L: 19.6319 
 
 Surface and Volume Properties
  Accessible surface: 680.283  Positive charged surface: 484.226  Negative charged surface: 196.057  Volume: 413.75
  Hydrophobic surface: 588.021  Hydrophilic surface: 92.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.