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MMsINC code: MMs01948797

Type: Ionized
Formula: C₁₇H₂₃BrN₃O+

SMILES:

Brc1cc2c([nH]c(C(=O)NCC3[NH+](CCC3)CC)c2C)cc1

InChI:

InChI=1/C17H22BrN3O/c1-3-21-8-4-5-13(21)10-19-17(22)16-11(2)14-9-12(18)6-7-15(14)20-16/h6-7,9,13,20H,3-5,8,10H2,1-2H3,(H,19,22)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8059 kcal/mol

Physical Properties
Molecular Weight: 365.295 g/mol	logS: -3.97778	SlogP: 2.03582	Reactive groups: 0

Topological Properties
Globularity: 0.0664535	Sterimol/B1: 2.43063	Sterimol/B2: 3.47167	Sterimol/B3: 5.22568
Sterimol/B4: 5.70345	Sterimol/L: 18.7361

Surface and Volume Properties
Accessible surface: 599.765	Positive charged surface: 365.208	Negative charged surface: 229.444	Volume: 327.875
Hydrophobic surface: 504.582	Hydrophilic surface: 95.183

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01948796
IBS-ZINC05452045