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MMsINC code: MMs01245302

Type: Neutral
Formula: C₂₁H₁₉FN₃+

SMILES:

Fc1ccccc1C(Nc1[nH+]cccc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C21H18FN3/c1-14-20(16-9-3-5-11-18(16)24-14)21(15-8-2-4-10-17(15)22)25-19-12-6-7-13-23-19/h2-13,21,24H,1H3,(H,23,25)/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4659 kcal/mol

Physical Properties
Molecular Weight: 332.402 g/mol	logS: -4.64414	SlogP: 4.72652	Reactive groups: 0

Topological Properties
Globularity: 0.342745	Sterimol/B1: 2.30969	Sterimol/B2: 4.57216	Sterimol/B3: 6.6248
Sterimol/B4: 8.31092	Sterimol/L: 14.6715

Surface and Volume Properties
Accessible surface: 569.043	Positive charged surface: 344.721	Negative charged surface: 221.317	Volume: 329.875
Hydrophobic surface: 487.164	Hydrophilic surface: 81.879

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

MMs01245303
ENAMINE-ZINC01889655