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MMsINC code: MMs01844034

Type: Neutral
Formula: C₂₂H₂₃FN₃O₂+

SMILES:

Fc1ccc(cc1)-c1n2CCCc2[n+](c1)CC(=O)Nc1ccccc1OCC

InChI:

InChI=1/C22H22FN3O2/c1-2-28-20-7-4-3-6-18(20)24-21(27)15-25-14-19(26-13-5-8-22(25)26)16-9-11-17(23)12-10-16/h3-4,6-7,9-12,14H,2,5,8,13,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.552 kcal/mol

Physical Properties
Molecular Weight: 380.443 g/mol	logS: -5.03437	SlogP: 4.09807	Reactive groups: 0

Topological Properties
Globularity: 0.0799878	Sterimol/B1: 2.49058	Sterimol/B2: 4.17107	Sterimol/B3: 5.68736
Sterimol/B4: 6.37521	Sterimol/L: 19.2453

Surface and Volume Properties
Accessible surface: 665.98	Positive charged surface: 448.666	Negative charged surface: 217.315	Volume: 368.25
Hydrophobic surface: 576.019	Hydrophilic surface: 89.961

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.