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IBS-ZINC05207756

 MMsINC code: MMs01930653
Type: Neutral
Formula: C24H29N7+2
SMILES:   [nH+]1c2c([nH]c1-c1c3nc4c(nc3n(CCC[NH+](CC)CC)c1N)cccc4)cccc
2
InChI:   InChI=1/C24H27N7/c1-3-30(4-2)14-9-15-31-22(25)20(23-27-17-11-6-7-12-18(17)28-23)21-24(31)29-19-13-8-5-10-16(19)26-21/h5-8,10-13H,3-4,9,14-15,25H2,1-2H3,(H,27,28)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.545 g/mol  logS: -6.38921  SlogP: 2.7103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480272  Sterimol/B1: 2.18057  Sterimol/B2: 5.61944  Sterimol/B3: 6.32316
  Sterimol/B4: 7.22949  Sterimol/L: 18.6206 
 
 Surface and Volume Properties
  Accessible surface: 741.719  Positive charged surface: 515.71  Negative charged surface: 226.009  Volume: 422.25
  Hydrophobic surface: 553.556  Hydrophilic surface: 188.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01930655
IBS-ZINC05207756


MMs01930654
IBS-ZINC05207756