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ASINEX-ZINC04858924

 MMsINC code: MMs00386271
Type: Neutral
Formula: C22H26N4OS
SMILES:   S=C(Nc1cc(OC)ccc1)N1CC(CCC1)c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C22H26N4OS/c1-14-10-19-20(11-15(14)2)25-21(24-19)16-6-5-9-26(13-16)22(28)23-17-7-4-8-18(12-17)27-3/h4,7-8,10-12,16H,5-6,9,13H2,1-3H3,(H,23,28)(H,24,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.543 g/mol  logS: -6.28183  SlogP: 4.76474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345381  Sterimol/B1: 2.45371  Sterimol/B2: 3.54497  Sterimol/B3: 5.72692
  Sterimol/B4: 6.54299  Sterimol/L: 21.6663 
 
 Surface and Volume Properties
  Accessible surface: 681.573  Positive charged surface: 440.769  Negative charged surface: 240.803  Volume: 385.75
  Hydrophobic surface: 556.195  Hydrophilic surface: 125.378
 
 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.