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ASINEX-ZINC01327172

 MMsINC code: MMs00235744
Type: Neutral
Formula: C22H27N4S+
SMILES:   S=C(Nc1ccccc1C)N1CCC(CC1)c1[nH+]c2cc(C)c(cc2[nH]1)C
InChI:   InChI=1/C22H26N4S/c1-14-6-4-5-7-18(14)25-22(27)26-10-8-17(9-11-26)21-23-19-12-15(2)16(3)13-20(19)24-21/h4-7,12-13,17H,8-11H2,1-3H3,(H,23,24)(H,25,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.552 g/mol  logS: -6.36753  SlogP: 4.48366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656568  Sterimol/B1: 2.42433  Sterimol/B2: 2.59019  Sterimol/B3: 6.33995
  Sterimol/B4: 6.73267  Sterimol/L: 18.8709 
 
 Surface and Volume Properties
  Accessible surface: 676.437  Positive charged surface: 428.822  Negative charged surface: 247.615  Volume: 383.75
  Hydrophobic surface: 546.139  Hydrophilic surface: 130.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00235745
ASINEX-ZINC01327172