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IBS-ZINC02087799

 MMsINC code: MMs01782002
Type: Neutral
Formula: C26H37NO2
SMILES:   O(C(C)C)c1ccc(cc1)C(CCNCc1ccc(OC)cc1)C1CCCCC1
InChI:   InChI=1/C26H37NO2/c1-20(2)29-25-15-11-23(12-16-25)26(22-7-5-4-6-8-22)17-18-27-19-21-9-13-24(28-3)14-10-21/h9-16,20,22,26-27H,4-8,17-19H2,1-3H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.587 g/mol  logS: -6.90098  SlogP: 6.5926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682258  Sterimol/B1: 2.21273  Sterimol/B2: 3.30327  Sterimol/B3: 4.66638
  Sterimol/B4: 12.5333  Sterimol/L: 19.0668 
 
 Surface and Volume Properties
  Accessible surface: 758.787  Positive charged surface: 564.856  Negative charged surface: 193.931  Volume: 433.125
  Hydrophobic surface: 680.533  Hydrophilic surface: 78.254
 
 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


MMs01782003
IBS-ZINC02087799