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CHEMDIV-ZINC03896528

 MMsINC code: MMs00917990
Type: Neutral
Formula: C22H20N5+
SMILES:   [nH+]1c2n(C=CN=C2)c(Nc2c(cccc2C)C)c1-c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H19N5/c1-14-6-5-7-15(2)20(14)26-22-21(25-19-13-23-10-11-27(19)22)17-12-24-18-9-4-3-8-16(17)18/h3-13,24,26H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.437 g/mol  logS: -4.91718  SlogP: 4.67164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153517  Sterimol/B1: 2.40801  Sterimol/B2: 4.30568  Sterimol/B3: 6.35749
  Sterimol/B4: 6.88089  Sterimol/L: 16.3611 
 
 Surface and Volume Properties
  Accessible surface: 600.529  Positive charged surface: 385.916  Negative charged surface: 209.334  Volume: 354
  Hydrophobic surface: 476.661  Hydrophilic surface: 123.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules


MMs00917991
CHEMDIV-ZINC03896528