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CHEMBRIDGE-ZINC03876485

 MMsINC code: MMs00755275
Type: Neutral
Formula: C25H22N7+
SMILES:   [nH+]1c2c(n(Cc3ccccc3)c1N=Nc1c3n(nc1C)-c1c(N3C)cccc1)cccc2
InChI:   InChI=1/C25H21N7/c1-17-23(24-30(2)21-14-8-9-15-22(21)32(24)29-17)27-28-25-26-19-12-6-7-13-20(19)31(25)16-18-10-4-3-5-11-18/h3-15H,16H2,1-2H3/p+1/b28-27+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.5 g/mol  logS: -6.82097  SlogP: 5.76092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16551  Sterimol/B1: 2.32751  Sterimol/B2: 5.01304  Sterimol/B3: 6.44574
  Sterimol/B4: 8.18589  Sterimol/L: 18.4069 
 
 Surface and Volume Properties
  Accessible surface: 701.364  Positive charged surface: 425.702  Negative charged surface: 275.662  Volume: 410.875
  Hydrophobic surface: 638.681  Hydrophilic surface: 62.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00755276
CHEMBRIDGE-ZINC03876485