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ASINEX-ZINC02497165

 MMsINC code: MMs00273525
Type: Neutral
Formula: C20H25N2+
SMILES:   [NH+]1(CCCCC1)CCCn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C20H24N2/c1-6-13-21(14-7-1)15-8-16-22-19-11-4-2-9-17(19)18-10-3-5-12-20(18)22/h2-5,9-12H,1,6-8,13-16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.434 g/mol  logS: -4.24489  SlogP: 3.5198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834378  Sterimol/B1: 3.00935  Sterimol/B2: 3.36034  Sterimol/B3: 4.07039
  Sterimol/B4: 8.93042  Sterimol/L: 14.9962 
 
 Surface and Volume Properties
  Accessible surface: 575.223  Positive charged surface: 395.454  Negative charged surface: 169.095  Volume: 321.25
  Hydrophobic surface: 553.738  Hydrophilic surface: 21.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00273526
ASINEX-ZINC02497165