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MMsINC code: MMs03066847

Type: Ionized
Formula: C₂₀H₂₄BrN₂O+

SMILES:

Brc1cc2c([nH]c(-c3ccccc3OCC)c2CCCC[NH3+])cc1

InChI:

InChI=1/C20H23BrN2O/c1-2-24-19-9-4-3-8-16(19)20-15(7-5-6-12-22)17-13-14(21)10-11-18(17)23-20/h3-4,8-11,13,23H,2,5-7,12,22H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6933 kcal/mol

Physical Properties
Molecular Weight: 388.329 g/mol	logS: -5.64348	SlogP: 4.56067	Reactive groups: 0

Topological Properties
Globularity: 0.377686	Sterimol/B1: 2.23118	Sterimol/B2: 4.07214	Sterimol/B3: 8.65523
Sterimol/B4: 10.7486	Sterimol/L: 13.3487

Surface and Volume Properties
Accessible surface: 659.945	Positive charged surface: 419.867	Negative charged surface: 235.634	Volume: 360.125
Hydrophobic surface: 534.539	Hydrophilic surface: 125.406

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

MMs03066846
PUBCHEM-ZINC03741322