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ASINEX-ZINC04858914

 MMsINC code: MMs00386255
Type: Tautomer
Formula: C22H26N4S
SMILES:   S=C(Nc1ccc(cc1)C)N1CC(CCC1)c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C22H26N4S/c1-14-6-8-18(9-7-14)23-22(27)26-10-4-5-17(13-26)21-24-19-11-15(2)16(3)12-20(19)25-21/h6-9,11-12,17H,4-5,10,13H2,1-3H3,(H,23,27)(H,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.544 g/mol  logS: -6.70537  SlogP: 5.06456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473993  Sterimol/B1: 2.53989  Sterimol/B2: 3.58886  Sterimol/B3: 4.2257
  Sterimol/B4: 8.02749  Sterimol/L: 20.7176 
 
 Surface and Volume Properties
  Accessible surface: 666.717  Positive charged surface: 417.517  Negative charged surface: 249.2  Volume: 376.75
  Hydrophobic surface: 572.587  Hydrophilic surface: 94.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00386254
ASINEX-ZINC04858914