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ASINEX-ZINC03876532

 MMsINC code: MMs00290983
Type: Neutral
Formula: C21H20N5+
SMILES:   [nH+]1c2c(n(C)c1N=Nc1ccc(Nc3ccc(cc3)C)cc1)cccc2
InChI:   InChI=1/C21H19N5/c1-15-7-9-16(10-8-15)22-17-11-13-18(14-12-17)24-25-21-23-19-5-3-4-6-20(19)26(21)2/h3-14,22H,1-2H3/p+1/b25-24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.426 g/mol  logS: -6.26298  SlogP: 5.81902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326845  Sterimol/B1: 2.59881  Sterimol/B2: 2.70047  Sterimol/B3: 4.55419
  Sterimol/B4: 5.87974  Sterimol/L: 21.0332 
 
 Surface and Volume Properties
  Accessible surface: 655.809  Positive charged surface: 425.265  Negative charged surface: 230.544  Volume: 347
  Hydrophobic surface: 569.983  Hydrophilic surface: 85.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules


MMs00290984
ASINEX-ZINC03876532