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ASINEX-ZINC01823248

 MMsINC code: MMs00258702
Type: Neutral
Formula: C22H27NO
SMILES:   O(C(C#CCN(CC)CC)(c1ccccc1)c1ccccc1)CC
InChI:   InChI=1/C22H27NO/c1-4-23(5-2)19-13-18-22(24-6-3,20-14-9-7-10-15-20)21-16-11-8-12-17-21/h7-12,14-17H,4-6,19H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.464 g/mol  logS: -5.07674  SlogP: 4.62341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.321312  Sterimol/B1: 4.14895  Sterimol/B2: 4.76049  Sterimol/B3: 5.76171
  Sterimol/B4: 6.71813  Sterimol/L: 14.6741 
 
 Surface and Volume Properties
  Accessible surface: 624.365  Positive charged surface: 414.96  Negative charged surface: 209.405  Volume: 355.5
  Hydrophobic surface: 543.322  Hydrophilic surface: 81.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00258703
ASINEX-ZINC01823248