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ASINEX-ZINC01777311

 MMsINC code: MMs00256978
Type: Neutral
Formula: C21H23NO2
SMILES:   O1CCN(CC1)CC#CCOC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H23NO2/c1-3-9-19(10-4-1)21(20-11-5-2-6-12-20)24-16-8-7-13-22-14-17-23-18-15-22/h1-6,9-12,21H,13-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.42 g/mol  logS: -4.38659  SlogP: 3.22371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121212  Sterimol/B1: 2.4575  Sterimol/B2: 3.20949  Sterimol/B3: 5.20308
  Sterimol/B4: 8.95733  Sterimol/L: 16.216 
 
 Surface and Volume Properties
  Accessible surface: 636.235  Positive charged surface: 431.651  Negative charged surface: 204.584  Volume: 338.375
  Hydrophobic surface: 574.826  Hydrophilic surface: 61.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00256979
ASINEX-ZINC01777311