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CHEMDIV-ZINC01855877

 MMsINC code: MMs00868976
Type: Neutral
Formula: C23H27NO3
SMILES:   O1CCN(CC1)CC#CCOCCOC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H27NO3/c1-3-9-21(10-4-1)23(22-11-5-2-6-12-22)27-20-19-25-16-8-7-13-24-14-17-26-18-15-24/h1-6,9-12,23H,13-20H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.473 g/mol  logS: -4.52923  SlogP: 3.24031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128041  Sterimol/B1: 2.45524  Sterimol/B2: 3.57809  Sterimol/B3: 5.5875
  Sterimol/B4: 9.06308  Sterimol/L: 17.869 
 
 Surface and Volume Properties
  Accessible surface: 715.139  Positive charged surface: 513.05  Negative charged surface: 202.089  Volume: 383
  Hydrophobic surface: 651.432  Hydrophilic surface: 63.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00868977
CHEMDIV-ZINC01855877