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IBS-ZINC00638309

 MMsINC code: MMs01756206
Type: Neutral
Formula: C23H24N6+2
SMILES:   [nH+]1ccc(cc1N1CCN(CC1)C=1n2c([nH+]c3c2cccc3)C(C#N)=C(C=1)C)
C
InChI:   InChI=1/C23H22N6/c1-16-7-8-25-21(13-16)27-9-11-28(12-10-27)22-14-17(2)18(15-24)23-26-19-5-3-4-6-20(19)29(22)23/h3-8,13-14H,9-12H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.487 g/mol  logS: -4.75006  SlogP: 2.5092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944382  Sterimol/B1: 2.39034  Sterimol/B2: 5.17547  Sterimol/B3: 5.98153
  Sterimol/B4: 7.66253  Sterimol/L: 17.9963 
 
 Surface and Volume Properties
  Accessible surface: 656.72  Positive charged surface: 456.282  Negative charged surface: 200.438  Volume: 385.625
  Hydrophobic surface: 487.038  Hydrophilic surface: 169.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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


MMs01756207
IBS-ZINC00638309