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ASINEX-ZINC04858953

 MMsINC code: MMs00386312
Type: Neutral
Formula: C22H27N4S+
SMILES:   S=C(Nc1cc(cc(c1)C)C)N1CC(CCC1)c1[nH+]c2cc(ccc2[nH]1)C
InChI:   InChI=1/C22H26N4S/c1-14-6-7-19-20(12-14)25-21(24-19)17-5-4-8-26(13-17)22(27)23-18-10-15(2)9-16(3)11-18/h6-7,9-12,17H,4-5,8,13H2,1-3H3,(H,23,27)(H,24,25)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.552 g/mol  logS: -6.68098  SlogP: 4.48366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634946  Sterimol/B1: 3.2052  Sterimol/B2: 5.00944  Sterimol/B3: 5.31593
  Sterimol/B4: 6.02147  Sterimol/L: 20.5095 
 
 Surface and Volume Properties
  Accessible surface: 684.315  Positive charged surface: 443.27  Negative charged surface: 241.045  Volume: 387.375
  Hydrophobic surface: 546.245  Hydrophilic surface: 138.07
 
 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


MMs00386313
ASINEX-ZINC04858953