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CHEMBRIDGE-ZINC02299963

 MMsINC code: MMs00706560
Type: Neutral
Formula: C23H24N8+2
SMILES:   [nH+]1c2c([nH]c1C[NH+]1CCN(CC1)c1ncnc3n(ncc13)-c1ccccc1)cccc
2
InChI:   InChI=1/C23H22N8/c1-2-6-17(7-3-1)31-23-18(14-26-31)22(24-16-25-23)30-12-10-29(11-13-30)15-21-27-19-8-4-5-9-20(19)28-21/h1-9,14,16H,10-13,15H2,(H,27,28)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.501 g/mol  logS: -5.30887  SlogP: 1.2824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276935  Sterimol/B1: 3.29619  Sterimol/B2: 3.45583  Sterimol/B3: 3.8445
  Sterimol/B4: 6.94236  Sterimol/L: 22.1085 
 
 Surface and Volume Properties
  Accessible surface: 705.414  Positive charged surface: 503.46  Negative charged surface: 197.349  Volume: 403.125
  Hydrophobic surface: 546.74  Hydrophilic surface: 158.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00706562
CHEMBRIDGE-ZINC02299963


MMs00706561
CHEMBRIDGE-ZINC02299963