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ASINEX-ZINC04866234

 MMsINC code: MMs00389782
Type: Neutral
Formula: C26H37NO3
SMILES:   O1CCN(CC1)C(c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)c1ccc(OC)cc1
InChI:   InChI=1/C26H37NO3/c1-25(2,3)21-16-19(17-22(24(21)28)26(4,5)6)23(27-12-14-30-15-13-27)18-8-10-20(29-7)11-9-18/h8-11,16-17,23,28H,12-15H2,1-7H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.586 g/mol  logS: -6.4164  SlogP: 5.5129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.445284  Sterimol/B1: 2.13782  Sterimol/B2: 5.48344  Sterimol/B3: 7.13698
  Sterimol/B4: 9.30642  Sterimol/L: 14.5983 
 
 Surface and Volume Properties
  Accessible surface: 692.686  Positive charged surface: 522.508  Negative charged surface: 170.178  Volume: 435.375
  Hydrophobic surface: 558.259  Hydrophilic surface: 134.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00389783
ASINEX-ZINC04866234