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MMsINC code: MMs00078363

Type: Neutral
Formula: C₂₁H₁₉FN₃+

SMILES:

Fc1ccc(cc1)C(Nc1[nH+]cccc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C21H18FN3/c1-14-20(17-6-2-3-7-18(17)24-14)21(15-9-11-16(22)12-10-15)25-19-8-4-5-13-23-19/h2-13,21,24H,1H3,(H,23,25)/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3332 kcal/mol

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

Topological Properties
Globularity: 0.365071	Sterimol/B1: 2.20505	Sterimol/B2: 5.47681	Sterimol/B3: 5.67555
Sterimol/B4: 8.25023	Sterimol/L: 14.6869

Surface and Volume Properties
Accessible surface: 578.694	Positive charged surface: 342.562	Negative charged surface: 233.338	Volume: 330.875
Hydrophobic surface: 495.902	Hydrophilic surface: 82.792

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

MMs00078364
ASINEX-ZINC00121488