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MMsINC code: MMs03821124

Type: Neutral
Formula: C₂₁H₁₇BrN₂O₂

SMILES:

Brc1cc(C(=O)c2ccccc2)c(NCC(=O)Nc2ccccc2)cc1

InChI:

InChI=1/C21H17BrN2O2/c22-16-11-12-19(18(13-16)21(26)15-7-3-1-4-8-15)23-14-20(25)24-17-9-5-2-6-10-17/h1-13,23H,14H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.183 kcal/mol

Physical Properties
Molecular Weight: 409.283 g/mol	logS: -6.34097	SlogP: 4.7307	Reactive groups: 0

Topological Properties
Globularity: 0.0683247	Sterimol/B1: 2.54276	Sterimol/B2: 3.14615	Sterimol/B3: 5.38874
Sterimol/B4: 9.69763	Sterimol/L: 17.1956

Surface and Volume Properties
Accessible surface: 647.06	Positive charged surface: 309.564	Negative charged surface: 337.495	Volume: 355
Hydrophobic surface: 569.702	Hydrophilic surface: 77.358

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.