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MMsINC code: MMs02147646

Type: Ionized
Formula: C₂₀H₂₃Br₂N₂O+

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)C[NH+]1CCCCC1

InChI:

InChI=1/C20H22Br2N2O/c21-14-4-6-19-17(10-14)18-11-15(22)5-7-20(18)24(19)13-16(25)12-23-8-2-1-3-9-23/h4-7,10-11,16,25H,1-3,8-9,12-13H2/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2835 kcal/mol

Physical Properties
Molecular Weight: 467.225 g/mol	logS: -6.02136	SlogP: 4.0156	Reactive groups: 0

Topological Properties
Globularity: 0.0902716	Sterimol/B1: 3.09113	Sterimol/B2: 3.48386	Sterimol/B3: 4.04813
Sterimol/B4: 9.91411	Sterimol/L: 15.4712

Surface and Volume Properties
Accessible surface: 657.432	Positive charged surface: 337.199	Negative charged surface: 309.31	Volume: 378.25
Hydrophobic surface: 618.809	Hydrophilic surface: 38.623

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

MMs02147645
MAYBRIDGE-ZINC00820891