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CHEMDIV-ZINC00520861

 MMsINC code: MMs00854423
Type: Neutral
Formula: C20H17N4+
SMILES:   [nH+]1c-2n(c3c1cccc3)C(N(c1c-2cccc1)C)c1ncccc1
InChI:   InChI=1/C20H16N4/c1-23-17-11-4-2-8-14(17)19-22-15-9-3-5-12-18(15)24(19)20(23)16-10-6-7-13-21-16/h2-13,20H,1H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.384 g/mol  logS: -4.97952  SlogP: 3.6096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264115  Sterimol/B1: 2.20953  Sterimol/B2: 5.43103  Sterimol/B3: 6.33613
  Sterimol/B4: 7.03259  Sterimol/L: 13.7762 
 
 Surface and Volume Properties
  Accessible surface: 539.425  Positive charged surface: 358.095  Negative charged surface: 181.33  Volume: 312.25
  Hydrophobic surface: 500.914  Hydrophilic surface: 38.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00854424
CHEMDIV-ZINC00520861