MMsINC Database Search


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MMsINC code: MMs01948241

Type: Neutral
Formula: C₁₇H₂₀BrN₃O₃

SMILES:

Brc1cc2c([nH]c(C(=O)N3CCN(CC3)C(OCC)=O)c2C)cc1

InChI:

InChI=1/C17H20BrN3O3/c1-3-24-17(23)21-8-6-20(7-9-21)16(22)15-11(2)13-10-12(18)4-5-14(13)19-15/h4-5,10,19H,3,6-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7181 kcal/mol

Physical Properties
Molecular Weight: 394.269 g/mol	logS: -3.73815	SlogP: 3.15312	Reactive groups: 0

Topological Properties
Globularity: 0.110696	Sterimol/B1: 2.35671	Sterimol/B2: 4.27336	Sterimol/B3: 4.49345
Sterimol/B4: 7.97383	Sterimol/L: 17.1159

Surface and Volume Properties
Accessible surface: 613.941	Positive charged surface: 359.622	Negative charged surface: 250.119	Volume: 332
Hydrophobic surface: 500.08	Hydrophilic surface: 113.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.