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MMsINC code: MMs01830909

Type: Ionized
Formula: C₂₀H₂₄BrN₂O+

SMILES:

Brc1cc2c3c(n(c2cc1)CC(O)C[NH+]1CCCCC1)cccc3

InChI:

InChI=1/C20H23BrN2O/c21-15-8-9-20-18(12-15)17-6-2-3-7-19(17)23(20)14-16(24)13-22-10-4-1-5-11-22/h2-3,6-9,12,16,24H,1,4-5,10-11,13-14H2/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8454 kcal/mol

Physical Properties
Molecular Weight: 388.329 g/mol	logS: -4.93097	SlogP: 3.2531	Reactive groups: 0

Topological Properties
Globularity: 0.0933005	Sterimol/B1: 2.85725	Sterimol/B2: 3.13302	Sterimol/B3: 4.39864
Sterimol/B4: 9.44724	Sterimol/L: 15.6999

Surface and Volume Properties
Accessible surface: 612.113	Positive charged surface: 366.144	Negative charged surface: 236.702	Volume: 351.375
Hydrophobic surface: 577.81	Hydrophilic surface: 34.303

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:

MMs01830908
IBS-ZINC02317150