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IBS-ZINC05307686

 MMsINC code: MMs01937962
Type: Neutral
Formula: C23H27N3O4
SMILES:   O1CCOc2c1cc(NC(=O)C(NC(=O)C1NCc3c(C1)cccc3)C(C)C)cc2
InChI:   InChI=1/C23H27N3O4/c1-14(2)21(23(28)25-17-7-8-19-20(12-17)30-10-9-29-19)26-22(27)18-11-15-5-3-4-6-16(15)13-24-18/h3-8,12,14,18,21,24H,9-11,13H2,1-2H3,(H,25,28)(H,26,27)/t18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -4.4586  SlogP: 2.51797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034474  Sterimol/B1: 2.48218  Sterimol/B2: 2.89218  Sterimol/B3: 4.05079
  Sterimol/B4: 9.78567  Sterimol/L: 20.6235 
 
 Surface and Volume Properties
  Accessible surface: 699.949  Positive charged surface: 482.463  Negative charged surface: 217.486  Volume: 391.625
  Hydrophobic surface: 563.335  Hydrophilic surface: 136.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.