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IBS-ZINC02333961

 MMsINC code: MMs01835283
Type: Neutral
Formula: C18H23N6S+
SMILES:   S=C(Nc1cc(C)c(cc1)C)N1CC[NH+]=C1Nc1nc(cc(n1)C)C
InChI:   InChI=1/C18H22N6S/c1-11-5-6-15(9-12(11)2)22-18(25)24-8-7-19-17(24)23-16-20-13(3)10-14(4)21-16/h5-6,9-10H,7-8H2,1-4H3,(H,22,25)(H,19,20,21,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-42.4917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.49 g/mol  logS: -5.90799  SlogP: 1.27138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28975  Sterimol/B1: 2.43419  Sterimol/B2: 5.27439  Sterimol/B3: 7.16087
  Sterimol/B4: 8.09229  Sterimol/L: 13.1564 
 
 Surface and Volume Properties
  Accessible surface: 618.407  Positive charged surface: 409.092  Negative charged surface: 209.315  Volume: 350.375
  Hydrophobic surface: 500.188  Hydrophilic surface: 118.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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


MMs01835284
IBS-ZINC02333961