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ASINEX-ZINC04858932

 MMsINC code: MMs00386282
Type: Neutral
Formula: C22H27N4S+
SMILES:   S=C(Nc1ccc(cc1C)C)N1CC(CCC1)c1[nH+]c2cc(ccc2[nH]1)C
InChI:   InChI=1/C22H26N4S/c1-14-6-8-18(16(3)11-14)25-22(27)26-10-4-5-17(13-26)21-23-19-9-7-15(2)12-20(19)24-21/h6-9,11-12,17H,4-5,10,13H2,1-3H3,(H,23,24)(H,25,27)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8887 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: 0.0400958  Sterimol/B1: 2.58656  Sterimol/B2: 3.53373  Sterimol/B3: 4.46152
  Sterimol/B4: 6.53738  Sterimol/L: 21.2483 
 
 Surface and Volume Properties
  Accessible surface: 693.21  Positive charged surface: 453.577  Negative charged surface: 239.633  Volume: 387.25
  Hydrophobic surface: 578.205  Hydrophilic surface: 115.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs00386283
ASINEX-ZINC04858932