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MMsINC code: MMs03042283

Type: Ionized
Formula: C₂₂H₂₃FN₃O+

SMILES:

Fc1c2[nH]c(-c3c4c(nccc4)c(OC)cc3)c(c2ccc1)CCCC[NH3+]

InChI:

InChI=1/C22H22FN3O/c1-27-19-11-10-17(16-8-5-13-25-22(16)19)20-14(6-2-3-12-24)15-7-4-9-18(23)21(15)26-20/h4-5,7-11,13,26H,2-3,6,12,24H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1851 kcal/mol

Physical Properties
Molecular Weight: 364.444 g/mol	logS: -5.1094	SlogP: 4.09537	Reactive groups: 0

Topological Properties
Globularity: 0.26023	Sterimol/B1: 2.32518	Sterimol/B2: 3.55057	Sterimol/B3: 7.56167
Sterimol/B4: 9.01408	Sterimol/L: 15.8439

Surface and Volume Properties
Accessible surface: 640.622	Positive charged surface: 471.648	Negative charged surface: 163.143	Volume: 359.5
Hydrophobic surface: 515.465	Hydrophilic surface: 125.157

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03042282
PUBCHEM-ZINC03687782