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MMsINC code: MMs00845113

Type: Neutral
Formula: C₂₀H₁₇FN₃+

SMILES:

Fc1ccc(cc1)C(Nc1[nH+]cccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H16FN3/c21-15-10-8-14(9-11-15)20(24-19-7-3-4-12-22-19)17-13-23-18-6-2-1-5-16(17)18/h1-13,20,23H,(H,22,24)/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5432 kcal/mol

Physical Properties
Molecular Weight: 318.375 g/mol	logS: -4.33075	SlogP: 4.4181	Reactive groups: 0

Topological Properties
Globularity: 0.225822	Sterimol/B1: 2.53555	Sterimol/B2: 3.19618	Sterimol/B3: 6.16487
Sterimol/B4: 7.94485	Sterimol/L: 15.1859

Surface and Volume Properties
Accessible surface: 565.728	Positive charged surface: 332.138	Negative charged surface: 229.614	Volume: 313.75
Hydrophobic surface: 463.68	Hydrophilic surface: 102.048

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

MMs00845114
CHEMDIV-ZINC00239517