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IBS-ZINC04762794

 MMsINC code: MMs01891936
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.606 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: 0.107083  Sterimol/B1: 2.21986  Sterimol/B2: 3.6311  Sterimol/B3: 4.49968
  Sterimol/B4: 12.1177  Sterimol/L: 15.3643 
 
 Surface and Volume Properties
  Accessible surface: 684.583  Positive charged surface: 534.999  Negative charged surface: 149.584  Volume: 417.875
  Hydrophobic surface: 556.72  Hydrophilic surface: 127.863
 
 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


MMs01891937
IBS-ZINC04762794