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ASINEX-ZINC01875224

 MMsINC code: MMs00259343
Type: Neutral
Formula: C21H23NO2
SMILES:   O1CCN(CC1)CC#CCC(O)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H23NO2/c23-21(19-9-3-1-4-10-19,20-11-5-2-6-12-20)13-7-8-14-22-15-17-24-18-16-22/h1-6,9-12,23H,13-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.42 g/mol  logS: -3.92333  SlogP: 2.95971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13255  Sterimol/B1: 2.40542  Sterimol/B2: 3.56544  Sterimol/B3: 4.73205
  Sterimol/B4: 7.13641  Sterimol/L: 16.4447 
 
 Surface and Volume Properties
  Accessible surface: 568.834  Positive charged surface: 403.536  Negative charged surface: 165.298  Volume: 333.125
  Hydrophobic surface: 499.199  Hydrophilic surface: 69.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00259344
ASINEX-ZINC01875224