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CHEMDIV-ZINC00534952

 MMsINC code: MMs00854945
Type: Neutral
Formula: C20H17N4+
SMILES:   [nH+]1c-2n(c3c1cccc3)C(Nc1c-2cccc1)(C)c1ncccc1
InChI:   InChI=1/C20H16N4/c1-20(18-12-6-7-13-21-18)23-15-9-3-2-8-14(15)19-22-16-10-4-5-11-17(16)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)=63.5232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.384 g/mol  logS: -5.35101  SlogP: 3.9754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222323  Sterimol/B1: 2.06812  Sterimol/B2: 5.17874  Sterimol/B3: 7.00229
  Sterimol/B4: 7.11245  Sterimol/L: 13.1853 
 
 Surface and Volume Properties
  Accessible surface: 537.566  Positive charged surface: 337.779  Negative charged surface: 199.786  Volume: 311.25
  Hydrophobic surface: 477.527  Hydrophilic surface: 60.039
 
 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


MMs00854946
CHEMDIV-ZINC00534952