MMsINC Database Search


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MMsINC code: MMs02618530

Type: Neutral
Formula: C₂₀H₁₇BrN₂O₂

SMILES:

Brc1ccc(nc1C)NC(=O)c1cc(OCc2ccccc2)ccc1

InChI:

InChI=1/C20H17BrN2O2/c1-14-18(21)10-11-19(22-14)23-20(24)16-8-5-9-17(12-16)25-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6481 kcal/mol

Physical Properties
Molecular Weight: 397.272 g/mol	logS: -5.63005	SlogP: 5.25022	Reactive groups: 0

Topological Properties
Globularity: 0.0258651	Sterimol/B1: 1.969	Sterimol/B2: 3.53659	Sterimol/B3: 3.69667
Sterimol/B4: 8.59348	Sterimol/L: 20.2563

Surface and Volume Properties
Accessible surface: 639.364	Positive charged surface: 320.708	Negative charged surface: 318.656	Volume: 344.875
Hydrophobic surface: 578.752	Hydrophilic surface: 60.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.