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MMsINC code: MMs00659907

Type: Neutral
Formula: C₁₈H₁₇BrN₂O₂

SMILES:

Brc1ccccc1C(=O)Nc1ccccc1C(=O)N1CCCC1

InChI:

InChI=1/C18H17BrN2O2/c19-15-9-3-1-7-13(15)17(22)20-16-10-4-2-8-14(16)18(23)21-11-5-6-12-21/h1-4,7-10H,5-6,11-12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.814 kcal/mol

Physical Properties
Molecular Weight: 373.25 g/mol	logS: -5.03778	SlogP: 3.9374	Reactive groups: 0

Topological Properties
Globularity: 0.031912	Sterimol/B1: 2.89513	Sterimol/B2: 3.0463	Sterimol/B3: 3.62016
Sterimol/B4: 8.35195	Sterimol/L: 15.4329

Surface and Volume Properties
Accessible surface: 571.928	Positive charged surface: 321.483	Negative charged surface: 250.445	Volume: 314.875
Hydrophobic surface: 529.386	Hydrophilic surface: 42.542

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.