MMsINC Database Search


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MMsINC code: MMs00175484

Type: Neutral
Formula: C₂₀H₁₄BrNO₂

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccccc1C(=O)c1ccccc1

InChI:

InChI=1/C20H14BrNO2/c21-16-12-10-15(11-13-16)20(24)22-18-9-5-4-8-17(18)19(23)14-6-2-1-3-7-14/h1-13H,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.372 kcal/mol

Physical Properties
Molecular Weight: 380.241 g/mol	logS: -6.51807	SlogP: 4.9324	Reactive groups: 0

Topological Properties
Globularity: 0.162696	Sterimol/B1: 2.73155	Sterimol/B2: 3.04243	Sterimol/B3: 5.54112
Sterimol/B4: 9.526	Sterimol/L: 15.2584

Surface and Volume Properties
Accessible surface: 580.197	Positive charged surface: 250.614	Negative charged surface: 329.583	Volume: 324.5
Hydrophobic surface: 523.837	Hydrophilic surface: 56.36

Pharmacophoric Properties
Hydrogen bond donors: 1	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.