MMsINC Database Search


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MMsINC code: MMs00667355

Type: Neutral
Formula: C₂₀H₁₅BrN₂O₂

SMILES:

Brc1ccc(NC(=O)c2cc(NC(=O)c3ccccc3)ccc2)cc1

InChI:

InChI=1/C20H15BrN2O2/c21-16-9-11-17(12-10-16)22-20(25)15-7-4-8-18(13-15)23-19(24)14-5-2-1-3-6-14/h1-13H,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.444 kcal/mol

Physical Properties
Molecular Weight: 395.256 g/mol	logS: -6.41525	SlogP: 4.9537	Reactive groups: 0

Topological Properties
Globularity: 0.014422	Sterimol/B1: 2.47299	Sterimol/B2: 2.99488	Sterimol/B3: 3.66485
Sterimol/B4: 7.56548	Sterimol/L: 19.599

Surface and Volume Properties
Accessible surface: 619.12	Positive charged surface: 281.604	Negative charged surface: 337.516	Volume: 336.125
Hydrophobic surface: 544.501	Hydrophilic surface: 74.619

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.