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MMsINC code: MMs00053136

Type: Neutral
Formula: C₁₈H₁₇BrN₂O₂

SMILES:

Brc1ccc(OCC(=O)NCCc2c3c([nH]c2)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2645 kcal/mol

Physical Properties
Molecular Weight: 373.25 g/mol	logS: -4.81749	SlogP: 3.66807	Reactive groups: 0

Topological Properties
Globularity: 0.0405843	Sterimol/B1: 2.49308	Sterimol/B2: 2.94652	Sterimol/B3: 4.47183
Sterimol/B4: 6.78959	Sterimol/L: 20.6299

Surface and Volume Properties
Accessible surface: 619.752	Positive charged surface: 319.773	Negative charged surface: 295.259	Volume: 319.5
Hydrophobic surface: 512.033	Hydrophilic surface: 107.719

Pharmacophoric Properties
Hydrogen bond donors: 2	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.