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CHEMDIV-ZINC02460658

 MMsINC code: MMs00877210
Type: Neutral
Formula: C17H20N5+
SMILES:   [nH+]1c2n(C=CN=C2)c(NC2CCCCC2)c1-c1cccnc1
InChI:   InChI=1/C17H19N5/c1-2-6-14(7-3-1)20-17-16(13-5-4-8-18-11-13)21-15-12-19-9-10-22(15)17/h4-5,8-12,14,20H,1-3,6-7H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.382 g/mol  logS: -2.69548  SlogP: 2.9695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108069  Sterimol/B1: 2.9052  Sterimol/B2: 3.22862  Sterimol/B3: 4.17918
  Sterimol/B4: 8.90158  Sterimol/L: 13.7069 
 
 Surface and Volume Properties
  Accessible surface: 542.579  Positive charged surface: 436.021  Negative charged surface: 106.558  Volume: 297.625
  Hydrophobic surface: 426.956  Hydrophilic surface: 115.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00877211
CHEMDIV-ZINC02460658