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MMsINC code: MMs02939988

Type: Ionized
Formula: C₁₈H₁₉BrFN₂O₂+

SMILES:

Brc1cc(F)c(NC(=O)c2ccc(cc2)C[NH+]2CCOCC2)cc1

InChI:

InChI=1/C18H18BrFN2O2/c19-15-5-6-17(16(20)11-15)21-18(23)14-3-1-13(2-4-14)12-22-7-9-24-10-8-22/h1-6,11H,7-10,12H2,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.471 kcal/mol

Physical Properties
Molecular Weight: 394.264 g/mol	logS: -4.87878	SlogP: 2.522	Reactive groups: 0

Topological Properties
Globularity: 0.0552961	Sterimol/B1: 2.1041	Sterimol/B2: 3.85895	Sterimol/B3: 4.13818
Sterimol/B4: 6.59075	Sterimol/L: 19.5055

Surface and Volume Properties
Accessible surface: 613.263	Positive charged surface: 358.884	Negative charged surface: 254.379	Volume: 333.125
Hydrophobic surface: 539.075	Hydrophilic surface: 74.188

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:

MMs02939987
PUBCHEM-ZINC02853727