MMsINC Database Search


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MMsINC code: MMs00867008

Type: Neutral
Formula: C₂₁H₁₆BrNO₂

SMILES:

Brc1ccccc1C(=O)Nc1ccc(cc1C(=O)c1ccccc1)C

InChI:

InChI=1/C21H16BrNO2/c1-14-11-12-19(23-21(25)16-9-5-6-10-18(16)22)17(13-14)20(24)15-7-3-2-4-8-15/h2-13H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.114 kcal/mol

Physical Properties
Molecular Weight: 394.268 g/mol	logS: -6.99199	SlogP: 5.24082	Reactive groups: 0

Topological Properties
Globularity: 0.132491	Sterimol/B1: 3.75055	Sterimol/B2: 4.15939	Sterimol/B3: 4.50799
Sterimol/B4: 8.58687	Sterimol/L: 15.1908

Surface and Volume Properties
Accessible surface: 602.147	Positive charged surface: 283.248	Negative charged surface: 318.899	Volume: 340
Hydrophobic surface: 558.478	Hydrophilic surface: 43.669

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.