MMsINC Database Search


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MMsINC code: MMs00676034

Type: Neutral
Formula: C₂₂H₂₀BrNO₂

SMILES:

Brc1cc(C(CC(=O)NCc2ccccc2)c2ccccc2)c(O)cc1

InChI:

InChI=1/C22H20BrNO2/c23-18-11-12-21(25)20(13-18)19(17-9-5-2-6-10-17)14-22(26)24-15-16-7-3-1-4-8-16/h1-13,19,25H,14-15H2,(H,24,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6458 kcal/mol

Physical Properties
Molecular Weight: 410.311 g/mol	logS: -5.6132	SlogP: 5.2595	Reactive groups: 0

Topological Properties
Globularity: 0.133299	Sterimol/B1: 4.04683	Sterimol/B2: 4.86403	Sterimol/B3: 4.92053
Sterimol/B4: 7.08642	Sterimol/L: 16.4261

Surface and Volume Properties
Accessible surface: 650.766	Positive charged surface: 335.309	Negative charged surface: 315.457	Volume: 365.375
Hydrophobic surface: 578.859	Hydrophilic surface: 71.907

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.