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CHEMDIV-ZINC00200586

 MMsINC code: MMs00838324
Type: Neutral
Formula: C21H20FN4+
SMILES:   Fc1ccc(cc1)-c1[nH+]c2n(C=CN=C2)c1Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C21H19FN4/c1-14(2)15-5-9-18(10-6-15)24-21-20(16-3-7-17(22)8-4-16)25-19-13-23-11-12-26(19)21/h3-14,24H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.417 g/mol  logS: -6.10568  SlogP: 4.836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638985  Sterimol/B1: 2.42785  Sterimol/B2: 3.71623  Sterimol/B3: 5.13381
  Sterimol/B4: 8.41969  Sterimol/L: 16.665 
 
 Surface and Volume Properties
  Accessible surface: 615.485  Positive charged surface: 415.859  Negative charged surface: 199.627  Volume: 343.125
  Hydrophobic surface: 474.957  Hydrophilic surface: 140.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs00838325
CHEMDIV-ZINC00200586