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CHEMDIV-ZINC00543125

 MMsINC code: MMs00855068
Type: Neutral
Formula: C20H17N4+
SMILES:   [nH+]1c-2n(c3c1cccc3)C(Nc1c-2cccc1)(C)c1ccncc1
InChI:   InChI=1/C20H16N4/c1-20(14-10-12-21-13-11-14)23-16-7-3-2-6-15(16)19-22-17-8-4-5-9-18(17)24(19)20/h2-13,23H,1H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.384 g/mol  logS: -5.19809  SlogP: 3.9754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206452  Sterimol/B1: 2.05597  Sterimol/B2: 4.64657  Sterimol/B3: 7.13569
  Sterimol/B4: 7.19422  Sterimol/L: 13.3557 
 
 Surface and Volume Properties
  Accessible surface: 529.589  Positive charged surface: 346.748  Negative charged surface: 182.841  Volume: 309.75
  Hydrophobic surface: 453.826  Hydrophilic surface: 75.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs00855069
CHEMDIV-ZINC00543125