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IBS-ZINC05206651

 MMsINC code: MMs01930103
Type: Neutral
Formula: C21H21N6+
SMILES:   [nH+]1c2c([nH]c1-c1c3nc4c(nc3n(CCCC)c1N)cccc4)cccc2
InChI:   InChI=1/C21H20N6/c1-2-3-12-27-19(22)17(20-24-14-9-5-6-10-15(14)25-20)18-21(27)26-16-11-7-4-8-13(16)23-18/h4-11H,2-3,12,22H2,1H3,(H,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.441 g/mol  logS: -6.70372  SlogP: 4.1956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385507  Sterimol/B1: 2.14087  Sterimol/B2: 2.25049  Sterimol/B3: 4.35132
  Sterimol/B4: 10.5349  Sterimol/L: 17.1604 
 
 Surface and Volume Properties
  Accessible surface: 634.948  Positive charged surface: 424.876  Negative charged surface: 210.072  Volume: 349.375
  Hydrophobic surface: 486.917  Hydrophilic surface: 148.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01930104
IBS-ZINC05206651