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PUBCHEM-ZINC04760421

 MMsINC code: MMs03167013
Type: Neutral
Formula: C26H39NO
SMILES:   OC(CN(CCCCC)CCCCC)c1c2c(c3CCCCc3c1)cccc2
InChI:   InChI=1/C26H39NO/c1-3-5-11-17-27(18-12-6-4-2)20-26(28)25-19-21-13-7-8-14-22(21)23-15-9-10-16-24(23)25/h9-10,15-16,19,26,28H,3-8,11-14,17-18,20H2,1-2H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.604 g/mol  logS: -7.92675  SlogP: 6.52984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506066  Sterimol/B1: 2.1293  Sterimol/B2: 2.99444  Sterimol/B3: 4.30488
  Sterimol/B4: 10.8271  Sterimol/L: 18.926 
 
 Surface and Volume Properties
  Accessible surface: 719.774  Positive charged surface: 521.539  Negative charged surface: 190.471  Volume: 426.5
  Hydrophobic surface: 634.901  Hydrophilic surface: 84.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03167014
PUBCHEM-ZINC04760421