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ASINEX-ZINC06674689

 MMsINC code: MMs00442039
Type: Neutral
Formula: C23H21N4+
SMILES:   [NH+]12C(c3c(NC1c1cccnc1)cccc3)c1[nH]c3c(c1CC2)cccc3
InChI:   InChI=1/C23H20N4/c1-3-9-19-16(7-1)17-11-13-27-22(21(17)25-19)18-8-2-4-10-20(18)26-23(27)15-6-5-12-24-14-15/h1-10,12,14,22-23,25-26H,11,13H2/p+1/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.449 g/mol  logS: -3.96232  SlogP: 3.40857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116578  Sterimol/B1: 3.80586  Sterimol/B2: 3.95006  Sterimol/B3: 4.09258
  Sterimol/B4: 7.92015  Sterimol/L: 15.5776 
 
 Surface and Volume Properties
  Accessible surface: 585.909  Positive charged surface: 381.736  Negative charged surface: 198.115  Volume: 351.875
  Hydrophobic surface: 521.481  Hydrophilic surface: 64.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs00442040
ASINEX-ZINC06674689