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ENAMINE-ZINC05592142

 MMsINC code: MMs01625945
Type: Neutral
Formula: C23H26N2O5
SMILES:   o1c2cc(NC(=O)CN3CCC(CC3)C(OCC)=O)c(OC)cc2c2c1cccc2
InChI:   InChI=1/C23H26N2O5/c1-3-29-23(27)15-8-10-25(11-9-15)14-22(26)24-18-13-20-17(12-21(18)28-2)16-6-4-5-7-19(16)30-20/h4-7,12-13,15H,3,8-11,14H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -5.87149  SlogP: 3.8082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048356  Sterimol/B1: 2.38316  Sterimol/B2: 3.03834  Sterimol/B3: 5.29873
  Sterimol/B4: 8.91631  Sterimol/L: 20.3335 
 
 Surface and Volume Properties
  Accessible surface: 719.687  Positive charged surface: 520.567  Negative charged surface: 187.941  Volume: 389.375
  Hydrophobic surface: 610.939  Hydrophilic surface: 108.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01625946
ENAMINE-ZINC05592142