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MMsINC code: MMs01934069

Type: Ionized
Formula: C₁₆H₂₅BrN₃O₄+

SMILES:

Brc1cc(cc(OC)c1OCC(=O)N)C[NH2+]CCN1CCOCC1

InChI:

InChI=1/C16H24BrN3O4/c1-22-14-9-12(8-13(17)16(14)24-11-15(18)21)10-19-2-3-20-4-6-23-7-5-20/h8-9,19H,2-7,10-11H2,1H3,(H2,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2352 kcal/mol

Physical Properties
Molecular Weight: 403.297 g/mol	logS: -2.76007	SlogP: -0.0162	Reactive groups: 0

Topological Properties
Globularity: 0.0439549	Sterimol/B1: 2.18728	Sterimol/B2: 2.85126	Sterimol/B3: 4.41712
Sterimol/B4: 8.55961	Sterimol/L: 19.5644

Surface and Volume Properties
Accessible surface: 658.311	Positive charged surface: 490.416	Negative charged surface: 167.895	Volume: 350
Hydrophobic surface: 499.285	Hydrophilic surface: 159.026

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01934068
IBS-ZINC05246268