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IBS-ZINC04762801

 MMsINC code: MMs01891940
Type: Neutral
Formula: C23H33N3O5
SMILES:   O1CCN(CC1)CC1C(C)(c2ccc(OCC)cc2)C(=O)N(CN2CCOCC2)C1=O
InChI:   InChI=1/C23H33N3O5/c1-3-31-19-6-4-18(5-7-19)23(2)20(16-24-8-12-29-13-9-24)21(27)26(22(23)28)17-25-10-14-30-15-11-25/h4-7,20H,3,8-17H2,1-2H3/t20-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.533 g/mol  logS: -2.31728  SlogP: 0.9499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.380662  Sterimol/B1: 2.31598  Sterimol/B2: 3.89218  Sterimol/B3: 7.08144
  Sterimol/B4: 11.4608  Sterimol/L: 14.8743 
 
 Surface and Volume Properties
  Accessible surface: 700.226  Positive charged surface: 548.261  Negative charged surface: 151.965  Volume: 417.625
  Hydrophobic surface: 571.464  Hydrophilic surface: 128.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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


MMs01891941
IBS-ZINC04762801