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ASINEX-ZINC01777672

 MMsINC code: MMs00256992
Type: Neutral
Formula: C22H25NO
SMILES:   O(C(c1ccccc1)c1ccccc1)CC#CCN1CCCCC1
InChI:   InChI=1/C22H25NO/c1-4-12-20(13-5-1)22(21-14-6-2-7-15-21)24-19-11-10-18-23-16-8-3-9-17-23/h1-2,4-7,12-15,22H,3,8-9,16-19H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.448 g/mol  logS: -4.84926  SlogP: 4.37741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904595  Sterimol/B1: 2.45769  Sterimol/B2: 3.24588  Sterimol/B3: 4.57877
  Sterimol/B4: 8.95329  Sterimol/L: 16.2767 
 
 Surface and Volume Properties
  Accessible surface: 653.767  Positive charged surface: 432.87  Negative charged surface: 220.898  Volume: 346.625
  Hydrophobic surface: 602.673  Hydrophilic surface: 51.094
 
 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


MMs00256993
ASINEX-ZINC01777672