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CHEMDIV-ZINC05051443

 MMsINC code: MMs00983547
Type: Neutral
Formula: C21H29N6+
SMILES:   [NH+]1(CCCNC2=Nn3c(nnc3-c3ccccc3)C=C2)C(CCCC1C)C
InChI:   InChI=1/C21H28N6/c1-16-8-6-9-17(2)26(16)15-7-14-22-19-12-13-20-23-24-21(27(20)25-19)18-10-4-3-5-11-18/h3-5,10-13,16-17H,6-9,14-15H2,1-2H3,(H,22,25)/p+1/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.505 g/mol  logS: -4.88619  SlogP: 1.959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410466  Sterimol/B1: 2.45371  Sterimol/B2: 4.29441  Sterimol/B3: 5.36063
  Sterimol/B4: 7.54053  Sterimol/L: 18.8574 
 
 Surface and Volume Properties
  Accessible surface: 673.726  Positive charged surface: 450.569  Negative charged surface: 223.157  Volume: 382.125
  Hydrophobic surface: 550.247  Hydrophilic surface: 123.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs00983548
CHEMDIV-ZINC05051443