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ASINEX-ZINC01327018

 MMsINC code: MMs00235663
Type: Tautomer
Formula: C23H28N4S
SMILES:   S=C(Nc1ccccc1CC)N1CCC(CC1)c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C23H28N4S/c1-4-17-7-5-6-8-19(17)26-23(28)27-11-9-18(10-12-27)22-24-20-13-15(2)16(3)14-21(20)25-22/h5-8,13-14,18H,4,9-12H2,1-3H3,(H,24,25)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.571 g/mol  logS: -6.90714  SlogP: 5.31851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490123  Sterimol/B1: 2.15455  Sterimol/B2: 2.31442  Sterimol/B3: 5.68566
  Sterimol/B4: 7.48182  Sterimol/L: 20.013 
 
 Surface and Volume Properties
  Accessible surface: 685.43  Positive charged surface: 432.764  Negative charged surface: 252.666  Volume: 394.25
  Hydrophobic surface: 575.754  Hydrophilic surface: 109.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00235662
ASINEX-ZINC01327018