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ASINEX-ZINC01327002

 MMsINC code: MMs00235654
Type: Tautomer
Formula: C23H28N4S
SMILES:   S=C(Nc1ccc(cc1C)C)N1CCC(CC1)c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C23H28N4S/c1-14-5-6-19(17(4)11-14)26-23(28)27-9-7-18(8-10-27)22-24-20-12-15(2)16(3)13-21(20)25-22/h5-6,11-13,18H,7-10H2,1-4H3,(H,24,25)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.571 g/mol  logS: -6.86584  SlogP: 5.37298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370167  Sterimol/B1: 2.91543  Sterimol/B2: 3.60481  Sterimol/B3: 4.89752
  Sterimol/B4: 6.40322  Sterimol/L: 21.2032 
 
 Surface and Volume Properties
  Accessible surface: 694.588  Positive charged surface: 440.514  Negative charged surface: 254.073  Volume: 397.25
  Hydrophobic surface: 603.122  Hydrophilic surface: 91.466
 
 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:


MMs00235653
ASINEX-ZINC01327002