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CHEMBLOCK-ZINC04626529

 MMsINC code: MMs00566640
Type: Neutral
Formula: C23H25N5+2
SMILES:   [nH+]1c2c(n3c1N(C[NH+](C3)CCc1ccccc1)Cc1cccnc1)cccc2
InChI:   InChI=1/C23H23N5/c1-2-7-19(8-3-1)12-14-26-17-27(16-20-9-6-13-24-15-20)23-25-21-10-4-5-11-22(21)28(23)18-26/h1-11,13,15H,12,14,16-18H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.85672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.488 g/mol  logS: -3.97582  SlogP: 2.44597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977919  Sterimol/B1: 3.48666  Sterimol/B2: 4.22454  Sterimol/B3: 6.50821
  Sterimol/B4: 7.32879  Sterimol/L: 16.4972 
 
 Surface and Volume Properties
  Accessible surface: 663.781  Positive charged surface: 447.933  Negative charged surface: 215.848  Volume: 379.375
  Hydrophobic surface: 587.392  Hydrophilic surface: 76.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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


MMs00566641
CHEMBLOCK-ZINC04626529