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ASINEX-ZINC01358372

 MMsINC code: MMs00245173
Type: Neutral
Formula: C21H25N4S+
SMILES:   S=C(Nc1cc(C)c(cc1)C)N1CC(CCC1)c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C21H24N4S/c1-14-9-10-17(12-15(14)2)22-21(26)25-11-5-6-16(13-25)20-23-18-7-3-4-8-19(18)24-20/h3-4,7-10,12,16H,5-6,11,13H2,1-2H3,(H,22,26)(H,23,24)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.525 g/mol  logS: -6.20706  SlogP: 4.17524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491342  Sterimol/B1: 3.52136  Sterimol/B2: 4.08563  Sterimol/B3: 4.18267
  Sterimol/B4: 5.50915  Sterimol/L: 20.2795 
 
 Surface and Volume Properties
  Accessible surface: 661.914  Positive charged surface: 421.808  Negative charged surface: 240.107  Volume: 370.75
  Hydrophobic surface: 539.346  Hydrophilic surface: 122.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00245174
ASINEX-ZINC01358372