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PUBCHEM-ZINC05453653

 MMsINC code: MMs03273611
Type: Neutral
Formula: C26H37NO2
SMILES:   O(CC(C(O)(c1ccccc1)c1ccccc1)CN1CCCCC1)CCC(C)C
InChI:   InChI=1/C26H37NO2/c1-22(2)16-19-29-21-25(20-27-17-10-5-11-18-27)26(28,23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-4,6-9,12-15,22,25,28H,5,10-11,16-21H2,1-2H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.587 g/mol  logS: -5.35423  SlogP: 5.3988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127949  Sterimol/B1: 2.84261  Sterimol/B2: 3.39314  Sterimol/B3: 5.74683
  Sterimol/B4: 6.54721  Sterimol/L: 16.902 
 
 Surface and Volume Properties
  Accessible surface: 651.973  Positive charged surface: 488.157  Negative charged surface: 163.816  Volume: 422.75
  Hydrophobic surface: 594.222  Hydrophilic surface: 57.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs03273612
PUBCHEM-ZINC05453653