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MMsINC code: MMs00781169

Type: Ionized
Formula: C₂₀H₂₄BrN₂O₂+

SMILES:

Brc1ccc(OC(C(=O)N2CC[NH+](CC2)Cc2ccccc2)C)cc1

InChI:

InChI=1/C20H23BrN2O2/c1-16(25-19-9-7-18(21)8-10-19)20(24)23-13-11-22(12-14-23)15-17-5-3-2-4-6-17/h2-10,16H,11-15H2,1H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6771 kcal/mol

Physical Properties
Molecular Weight: 404.328 g/mol	logS: -4.70968	SlogP: 2.4101	Reactive groups: 0

Topological Properties
Globularity: 0.0805047	Sterimol/B1: 2.02053	Sterimol/B2: 4.0042	Sterimol/B3: 5.85373
Sterimol/B4: 6.66609	Sterimol/L: 18.4972

Surface and Volume Properties
Accessible surface: 654.447	Positive charged surface: 381.118	Negative charged surface: 273.328	Volume: 368.75
Hydrophobic surface: 582.586	Hydrophilic surface: 71.861

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

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:

MMs00781168
CHEMBRIDGE-ZINC04734868