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MMsINC code: MMs01950495

Type: Neutral
Formula: C₂₂H₁₉FN₃+

SMILES:

Fc1ccc(cc1)C1Nc2[nH+]c3c(n2C(C1)c1ccccc1)cccc3

InChI:

InChI=1/C22H18FN3/c23-17-12-10-15(11-13-17)19-14-21(16-6-2-1-3-7-16)26-20-9-5-4-8-18(20)24-22(26)25-19/h1-13,19,21H,14H2,(H,24,25)/p+1/t19-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2779 kcal/mol

Physical Properties
Molecular Weight: 344.413 g/mol	logS: -6.25379	SlogP: 4.9318	Reactive groups: 0

Topological Properties
Globularity: 0.21412	Sterimol/B1: 2.21705	Sterimol/B2: 3.847	Sterimol/B3: 4.05164
Sterimol/B4: 9.58766	Sterimol/L: 13.1408

Surface and Volume Properties
Accessible surface: 578.567	Positive charged surface: 342.156	Negative charged surface: 236.411	Volume: 337.75
Hydrophobic surface: 517.003	Hydrophilic surface: 61.564

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs01950496
IBS-ZINC05460014