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MMsINC code: MMs00750235

Type: Ionized
Formula: C₁₄H₂₃BrNO₃+

SMILES:

Brc1cc(OCCOCC[NH2+]CCCOC)ccc1

InChI:

InChI=1/C14H22BrNO3/c1-17-8-3-6-16-7-9-18-10-11-19-14-5-2-4-13(15)12-14/h2,4-5,12,16H,3,6-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6656 kcal/mol

Physical Properties
Molecular Weight: 333.246 g/mol	logS: -2.75525	SlogP: 1.4444	Reactive groups: 0

Topological Properties
Globularity: 0.0899132	Sterimol/B1: 2.25003	Sterimol/B2: 4.19786	Sterimol/B3: 4.37624
Sterimol/B4: 8.77853	Sterimol/L: 15.689

Surface and Volume Properties
Accessible surface: 619.754	Positive charged surface: 445.877	Negative charged surface: 173.877	Volume: 301.75
Hydrophobic surface: 577.422	Hydrophilic surface: 42.332

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00750234
CHEMBRIDGE-ZINC03001798