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MMsINC code: MMs01933959

Type: Ionized
Formula: C₁₇H₂₈BrN₃O₄+2

SMILES:

Brc1cc(cc(OC)c1OCC(=O)N)C[NH2+]CCC[NH+]1CCOCC1

InChI:

InChI=1/C17H26BrN3O4/c1-23-15-10-13(9-14(18)17(15)25-12-16(19)22)11-20-3-2-4-21-5-7-24-8-6-21/h9-10,20H,2-8,11-12H2,1H3,(H2,19,22)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.257 kcal/mol

Physical Properties
Molecular Weight: 418.332 g/mol	logS: -2.93745	SlogP: -1.0432	Reactive groups: 0

Topological Properties
Globularity: 0.0498618	Sterimol/B1: 2.03227	Sterimol/B2: 2.36824	Sterimol/B3: 5.48069
Sterimol/B4: 8.20233	Sterimol/L: 20.8638

Surface and Volume Properties
Accessible surface: 685.83	Positive charged surface: 520.948	Negative charged surface: 164.882	Volume: 371
Hydrophobic surface: 504.712	Hydrophilic surface: 181.118

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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:

MMs01933958
IBS-ZINC05245922