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ASINEX-ZINC01811728

 MMsINC code: MMs00258279
Type: Neutral
Formula: C22H25N3O
SMILES:   OCCN1CCN(CC1)CC#CCn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C22H25N3O/c26-18-17-24-15-13-23(14-16-24)11-5-6-12-25-21-9-3-1-7-19(21)20-8-2-4-10-22(20)25/h1-4,7-10,26H,11-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.462 g/mol  logS: -4.08579  SlogP: 2.67421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10334  Sterimol/B1: 2.26472  Sterimol/B2: 3.6968  Sterimol/B3: 5.87283
  Sterimol/B4: 7.41622  Sterimol/L: 17.0823 
 
 Surface and Volume Properties
  Accessible surface: 646.581  Positive charged surface: 448.043  Negative charged surface: 187.681  Volume: 361.625
  Hydrophobic surface: 554.216  Hydrophilic surface: 92.365
 
 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


MMs00258280
ASINEX-ZINC01811728