MMsINC Database Search


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MMsINC code: MMs02942217

Type: Neutral
Formula: C₁₈H₁₇BrN₂O₃

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1

InChI:

InChI=1/C18H17BrN2O3/c19-14-7-5-13(6-8-14)17(22)20-16-4-2-1-3-15(16)18(23)21-9-11-24-12-10-21/h1-8H,9-12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.206 kcal/mol

Physical Properties
Molecular Weight: 389.249 g/mol	logS: -4.77688	SlogP: 3.1738	Reactive groups: 0

Topological Properties
Globularity: 0.0670443	Sterimol/B1: 2.83839	Sterimol/B2: 3.63898	Sterimol/B3: 3.69622
Sterimol/B4: 9.09584	Sterimol/L: 15.0297

Surface and Volume Properties
Accessible surface: 585.629	Positive charged surface: 320.232	Negative charged surface: 265.398	Volume: 324
Hydrophobic surface: 517.788	Hydrophilic surface: 67.841

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.