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ASINEX-ZINC04858946

 MMsINC code: MMs00386299
Type: Neutral
Formula: C22H26N4OS
SMILES:   S=C(Nc1ccc(OCC)cc1)N1CC(CCC1)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C22H26N4OS/c1-3-27-18-9-7-17(8-10-18)23-22(28)26-12-4-5-16(14-26)21-24-19-11-6-15(2)13-20(19)25-21/h6-11,13,16H,3-5,12,14H2,1-2H3,(H,23,28)(H,24,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.543 g/mol  logS: -6.13512  SlogP: 4.84642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400977  Sterimol/B1: 2.64605  Sterimol/B2: 3.38033  Sterimol/B3: 4.50933
  Sterimol/B4: 7.71365  Sterimol/L: 22.8382 
 
 Surface and Volume Properties
  Accessible surface: 707.04  Positive charged surface: 455.442  Negative charged surface: 251.598  Volume: 387.125
  Hydrophobic surface: 578.388  Hydrophilic surface: 128.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: no related molecules available.