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MMsINC code: MMs00841327

Type: Neutral
Formula: C₂₂H₂₁FN₃+

SMILES:

Fc1ccccc1Cn1c2c([nH+]c1CNc1cc(ccc1)C)cccc2

InChI:

InChI=1/C22H20FN3/c1-16-7-6-9-18(13-16)24-14-22-25-20-11-4-5-12-21(20)26(22)15-17-8-2-3-10-19(17)23/h2-13,24H,14-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7298 kcal/mol

Physical Properties
Molecular Weight: 346.429 g/mol	logS: -5.60718	SlogP: 5.09612	Reactive groups: 0

Topological Properties
Globularity: 0.121125	Sterimol/B1: 2.4558	Sterimol/B2: 4.71206	Sterimol/B3: 5.46005
Sterimol/B4: 5.73284	Sterimol/L: 16.0159

Surface and Volume Properties
Accessible surface: 584.847	Positive charged surface: 369.293	Negative charged surface: 215.554	Volume: 352.875
Hydrophobic surface: 524.401	Hydrophilic surface: 60.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 0

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

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Ions/Tautomers related molecules

MMs00841328
CHEMDIV-ZINC00214146