MMsINC Database Search


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MMsINC code: MMs00666731

Type: Neutral
Formula: C₁₈H₁₇BrN₂O₃

SMILES:

Brc1cc(ccc1)C(=O)Nc1ccc(cc1)C(=O)N1CCOCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.967 kcal/mol

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

Topological Properties
Globularity: 0.0451021	Sterimol/B1: 2.87792	Sterimol/B2: 3.18038	Sterimol/B3: 4.31051
Sterimol/B4: 5.80847	Sterimol/L: 18.6668

Surface and Volume Properties
Accessible surface: 601.1	Positive charged surface: 331.754	Negative charged surface: 269.345	Volume: 323.625
Hydrophobic surface: 517.45	Hydrophilic surface: 83.65

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.