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IBS-ZINC04762797

 MMsINC code: MMs01891938
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)=111.64 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: 0.14233  Sterimol/B1: 3.0529  Sterimol/B2: 4.04383  Sterimol/B3: 5.3774
  Sterimol/B4: 9.02865  Sterimol/L: 17.8655 
 
 Surface and Volume Properties
  Accessible surface: 719.936  Positive charged surface: 562.168  Negative charged surface: 157.768  Volume: 418.25
  Hydrophobic surface: 602.014  Hydrophilic surface: 117.922
 
 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


MMs01891939
IBS-ZINC04762797