MMsINC Database Search


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MMsINC code: MMs02557349

Type: Neutral
Formula: C₁₉H₂₂BrNO₂

SMILES:

Brc1ccc(cc1)C(=O)Nc1cc(C(C)C)c(O)c(c1)C(C)C

InChI:

InChI=1/C19H22BrNO2/c1-11(2)16-9-15(10-17(12(3)4)18(16)22)21-19(23)13-5-7-14(20)8-6-13/h5-12,22H,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0963 kcal/mol

Physical Properties
Molecular Weight: 376.294 g/mol	logS: -6.46513	SlogP: 5.6538	Reactive groups: 0

Topological Properties
Globularity: 0.0852396	Sterimol/B1: 2.53129	Sterimol/B2: 2.79249	Sterimol/B3: 4.80843
Sterimol/B4: 8.80762	Sterimol/L: 16.2336

Surface and Volume Properties
Accessible surface: 617.094	Positive charged surface: 341.203	Negative charged surface: 275.891	Volume: 337.125
Hydrophobic surface: 470.49	Hydrophilic surface: 146.604

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.