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AURORAFEINCHEMIE-ZINC03844031

 MMsINC code: MMs00456869
Type: Neutral
Formula: C26H43NO2
SMILES:   OC1CC2(CCC3C4CC(CN5CCCCC5)C(=O)C4(CCC3C2(CC1)C)C)C
InChI:   InChI=1/C26H43NO2/c1-24-10-8-20-21(26(24,3)12-7-19(28)16-24)9-11-25(2)22(20)15-18(23(25)29)17-27-13-5-4-6-14-27/h18-22,28H,4-17H2,1-3H3/t18-,19+,20+,21-,22-,24+,25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.635 g/mol  logS: -5.58843  SlogP: 5.0612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128725  Sterimol/B1: 2.58503  Sterimol/B2: 3.03313  Sterimol/B3: 6.04242
  Sterimol/B4: 7.06419  Sterimol/L: 16.0047 
 
 Surface and Volume Properties
  Accessible surface: 639.904  Positive charged surface: 483.794  Negative charged surface: 156.11  Volume: 422.5
  Hydrophobic surface: 514.652  Hydrophilic surface: 125.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs00456870
AURORAFEINCHEMIE-ZINC03844031