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MMsINC code: MMs03046222

Type: Ionized
Formula: C₂₂H₂₀F₂NO+

SMILES:

Fc1cc(F)ccc1C1[NH2+]CCc2c1ccc(OCc1ccccc1)c2

InChI:

InChI=1/C22H19F2NO/c23-17-6-8-20(21(24)13-17)22-19-9-7-18(12-16(19)10-11-25-22)26-14-15-4-2-1-3-5-15/h1-9,12-13,22,25H,10-11,14H2/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4233 kcal/mol

Physical Properties
Molecular Weight: 352.404 g/mol	logS: -5.461	SlogP: 4.11457	Reactive groups: 0

Topological Properties
Globularity: 0.0554202	Sterimol/B1: 3.53677	Sterimol/B2: 3.98602	Sterimol/B3: 5.0721
Sterimol/B4: 5.62336	Sterimol/L: 17.9136

Surface and Volume Properties
Accessible surface: 617.578	Positive charged surface: 364.938	Negative charged surface: 252.64	Volume: 341.375
Hydrophobic surface: 574.498	Hydrophilic surface: 43.08

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

MMs03046221
PUBCHEM-ZINC03696178