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PUBCHEM-ZINC05962621

 MMsINC code: MMs03462866
Type: Neutral
Formula: C26H39NO
SMILES:   OC(CN(CCC(C)C)CCC(C)C)c1c2c(c3CCCCc3c1)cccc2
InChI:   InChI=1/C26H39NO/c1-19(2)13-15-27(16-14-20(3)4)18-26(28)25-17-21-9-5-6-10-22(21)23-11-7-8-12-24(23)25/h7-8,11-12,17,19-20,26,28H,5-6,9-10,13-16,18H2,1-4H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.604 g/mol  logS: -7.92675  SlogP: 6.24164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571847  Sterimol/B1: 2.21984  Sterimol/B2: 2.49655  Sterimol/B3: 5.12128
  Sterimol/B4: 9.59393  Sterimol/L: 17.7272 
 
 Surface and Volume Properties
  Accessible surface: 692.996  Positive charged surface: 481.232  Negative charged surface: 202.525  Volume: 425.875
  Hydrophobic surface: 577.033  Hydrophilic surface: 115.963
 
 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: 1
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Ions/Tautomers related molecules


MMs03462867
PUBCHEM-ZINC05962621