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ENAMINE-ZINC05688423

 MMsINC code: MMs01633170
Type: Neutral
Formula: C18H23N6S+
SMILES:   s1cccc1C[NH+](Cc1nc(nc(n1)N)Nc1ccccc1CC)C
InChI:   InChI=1/C18H22N6S/c1-3-13-7-4-5-9-15(13)20-18-22-16(21-17(19)23-18)12-24(2)11-14-8-6-10-25-14/h4-10H,3,11-12H2,1-2H3,(H3,19,20,21,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-18.2668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.49 g/mol  logS: -4.92402  SlogP: 2.56897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036048  Sterimol/B1: 2.5639  Sterimol/B2: 2.83719  Sterimol/B3: 4.02328
  Sterimol/B4: 8.20132  Sterimol/L: 19.2476 
 
 Surface and Volume Properties
  Accessible surface: 650.24  Positive charged surface: 430.058  Negative charged surface: 220.182  Volume: 351.625
  Hydrophobic surface: 480.261  Hydrophilic surface: 169.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01633171
ENAMINE-ZINC05688423