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MMsINC code: MMs00663263

Type: Neutral
Formula: C₁₇H₁₆BrClN₂O₂

SMILES:

Brc1cc(C(=O)Nc2ccccc2NC(=O)CCC)c(Cl)cc1

InChI:

InChI=1/C17H16BrClN2O2/c1-2-5-16(22)20-14-6-3-4-7-15(14)21-17(23)12-10-11(18)8-9-13(12)19/h3-4,6-10H,2,5H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9724 kcal/mol

Physical Properties
Molecular Weight: 395.684 g/mol	logS: -6.10599	SlogP: 5.0934	Reactive groups: 0

Topological Properties
Globularity: 0.0202007	Sterimol/B1: 2.85898	Sterimol/B2: 3.39056	Sterimol/B3: 4.05476
Sterimol/B4: 9.11631	Sterimol/L: 16.2393

Surface and Volume Properties
Accessible surface: 606.645	Positive charged surface: 292.358	Negative charged surface: 314.287	Volume: 322.25
Hydrophobic surface: 526.461	Hydrophilic surface: 80.184

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.