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MMsINC code: MMs03042223

Type: Ionized
Formula: C₂₀H₂₄FN₂O₂+

SMILES:

Fc1c2[nH]c(-c3ccc(OC)cc3OC)c(c2ccc1)CCCC[NH3+]

InChI:

InChI=1/C20H23FN2O2/c1-24-13-9-10-16(18(12-13)25-2)19-14(6-3-4-11-22)15-7-5-8-17(21)20(15)23-19/h5,7-10,12,23H,3-4,6,11,22H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1049 kcal/mol

Physical Properties
Molecular Weight: 343.422 g/mol	logS: -4.57124	SlogP: 3.55577	Reactive groups: 0

Topological Properties
Globularity: 0.227331	Sterimol/B1: 2.51213	Sterimol/B2: 6.45714	Sterimol/B3: 7.13259
Sterimol/B4: 7.41951	Sterimol/L: 15.3715

Surface and Volume Properties
Accessible surface: 638.598	Positive charged surface: 485.328	Negative charged surface: 148.328	Volume: 345.25
Hydrophobic surface: 527.415	Hydrophilic surface: 111.183

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:

MMs03042222
PUBCHEM-ZINC03687714