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MMsINC code: MMs02963451

Type: Neutral
Formula: C₁₈H₂₀BrF₂NO₃

SMILES:

Brc1cc(F)c(OCC(O)CN(Cc2ccccc2)CCO)c(F)c1

InChI:

InChI=1/C18H20BrF2NO3/c19-14-8-16(20)18(17(21)9-14)25-12-15(24)11-22(6-7-23)10-13-4-2-1-3-5-13/h1-5,8-9,15,23-24H,6-7,10-12H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.25 kcal/mol

Physical Properties
Molecular Weight: 416.262 g/mol	logS: -4.37632	SlogP: 3.2279	Reactive groups: 0

Topological Properties
Globularity: 0.07067	Sterimol/B1: 2.54064	Sterimol/B2: 3.01547	Sterimol/B3: 4.17843
Sterimol/B4: 7.16699	Sterimol/L: 19.4571

Surface and Volume Properties
Accessible surface: 629.692	Positive charged surface: 341.056	Negative charged surface: 288.636	Volume: 340.75
Hydrophobic surface: 548.983	Hydrophilic surface: 80.709

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02963452
PUBCHEM-ZINC02940369