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MMsINC code: MMs02977292

Type: Neutral
Formula: C₁₈H₁₉BrN₂O₃

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccccc1C(=O)NCCCCO

InChI:

InChI=1/C18H19BrN2O3/c19-14-9-7-13(8-10-14)17(23)21-16-6-2-1-5-15(16)18(24)20-11-3-4-12-22/h1-2,5-10,22H,3-4,11-12H2,(H,20,24)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4233 kcal/mol

Physical Properties
Molecular Weight: 391.265 g/mol	logS: -4.79239	SlogP: 3.2037	Reactive groups: 0

Topological Properties
Globularity: 0.0150132	Sterimol/B1: 2.43748	Sterimol/B2: 2.5044	Sterimol/B3: 2.7903
Sterimol/B4: 11.1719	Sterimol/L: 18.3154

Surface and Volume Properties
Accessible surface: 632.019	Positive charged surface: 350.554	Negative charged surface: 281.465	Volume: 334.375
Hydrophobic surface: 517.587	Hydrophilic surface: 114.432

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.