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MMsINC code: MMs00716461

Type: Neutral
Formula: C₂₂H₁₈Br₂N₂O₂

SMILES:

Brc1ccccc1C(=O)NCc1cc(ccc1)CNC(=O)c1ccccc1Br

InChI:

InChI=1/C22H18Br2N2O2/c23-19-10-3-1-8-17(19)21(27)25-13-15-6-5-7-16(12-15)14-26-22(28)18-9-2-4-11-20(18)24/h1-12H,13-14H2,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8569 kcal/mol

Physical Properties
Molecular Weight: 502.206 g/mol	logS: -7.39372	SlogP: 5.6044	Reactive groups: 0

Topological Properties
Globularity: 0.0830092	Sterimol/B1: 3.19565	Sterimol/B2: 3.70923	Sterimol/B3: 6.33623
Sterimol/B4: 6.58633	Sterimol/L: 20.0161

Surface and Volume Properties
Accessible surface: 720.153	Positive charged surface: 330.642	Negative charged surface: 389.511	Volume: 395.875
Hydrophobic surface: 654.937	Hydrophilic surface: 65.216

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: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.