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IBS-ZINC02102164

 MMsINC code: MMs01785292
Type: Neutral
Formula: C26H42N2O3
SMILES:   O(C)c1ccc(cc1)C1N(CCC2(O)C1CCCC2)CC(=O)NCC(CCCC)CC
InChI:   InChI=1/C26H42N2O3/c1-4-6-9-20(5-2)18-27-24(29)19-28-17-16-26(30)15-8-7-10-23(26)25(28)21-11-13-22(31-3)14-12-21/h11-14,20,23,25,30H,4-10,15-19H2,1-3H3,(H,27,29)/t20-,23+,25+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.633 g/mol  logS: -5.76468  SlogP: 4.7914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617363  Sterimol/B1: 2.79536  Sterimol/B2: 3.43906  Sterimol/B3: 4.04479
  Sterimol/B4: 11.2701  Sterimol/L: 18.2564 
 
 Surface and Volume Properties
  Accessible surface: 774.464  Positive charged surface: 600.287  Negative charged surface: 174.177  Volume: 456.375
  Hydrophobic surface: 651.623  Hydrophilic surface: 122.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01785293
IBS-ZINC02102164