MMsINC Database Search


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MMsINC code: MMs02766695

Type: Neutral
Formula: C₁₈H₁₇BrN₂O₃

SMILES:

Brc1ccccc1C(=O)Nc1ccccc1C(=O)N1CCOCC1

InChI:

InChI=1/C18H17BrN2O3/c19-15-7-3-1-5-13(15)17(22)20-16-8-4-2-6-14(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)=122.855 kcal/mol

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

Topological Properties
Globularity: 0.0682781	Sterimol/B1: 2.78424	Sterimol/B2: 3.64067	Sterimol/B3: 3.67708
Sterimol/B4: 9.05519	Sterimol/L: 14.1891

Surface and Volume Properties
Accessible surface: 574.231	Positive charged surface: 329.137	Negative charged surface: 245.095	Volume: 322.5
Hydrophobic surface: 519.62	Hydrophilic surface: 54.611

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.