MMsINC Database Search


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MMsINC code: MMs00522276

Type: Neutral
Formula: C₂₁H₁₆BrNO₂

SMILES:

Brc1cc(ccc1)C(=O)Nc1ccccc1C(=O)Cc1ccccc1

InChI:

InChI=1/C21H16BrNO2/c22-17-10-6-9-16(14-17)21(25)23-19-12-5-4-11-18(19)20(24)13-15-7-2-1-3-8-15/h1-12,14H,13H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.293 kcal/mol

Physical Properties
Molecular Weight: 394.268 g/mol	logS: -6.57954	SlogP: 5.12677	Reactive groups: 0

Topological Properties
Globularity: 0.0846056	Sterimol/B1: 3.43885	Sterimol/B2: 3.59784	Sterimol/B3: 4.03527
Sterimol/B4: 10.0294	Sterimol/L: 13.9986

Surface and Volume Properties
Accessible surface: 619.854	Positive charged surface: 294.508	Negative charged surface: 325.346	Volume: 342.875
Hydrophobic surface: 574.068	Hydrophilic surface: 45.786

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.