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MMsINC code: MMs01636293

Type: Neutral
Formula: C₁₇H₁₇BrN₂O₂

SMILES:

Brc1ccc(cc1)C(=O)NCCC(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C17H17BrN2O2/c1-12-3-2-4-15(11-12)20-16(21)9-10-19-17(22)13-5-7-14(18)8-6-13/h2-8,11H,9-10H2,1H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5051 kcal/mol

Physical Properties
Molecular Weight: 361.239 g/mol	logS: -4.97367	SlogP: 3.51612	Reactive groups: 0

Topological Properties
Globularity: 0.0128958	Sterimol/B1: 2.20728	Sterimol/B2: 2.78343	Sterimol/B3: 3.35372
Sterimol/B4: 5.44858	Sterimol/L: 20.7856

Surface and Volume Properties
Accessible surface: 596.89	Positive charged surface: 308.547	Negative charged surface: 288.343	Volume: 309.75
Hydrophobic surface: 511.044	Hydrophilic surface: 85.846

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.