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MMsINC code: MMs01938155

Type: Ionized
Formula: C₂₀H₂₅BrN₃O+

SMILES:

Brc1cc2c3c(n(c2cc1)CC(O)CN1CC[NH+](CC1)C)cccc3

InChI:

InChI=1/C20H24BrN3O/c1-22-8-10-23(11-9-22)13-16(25)14-24-19-5-3-2-4-17(19)18-12-15(21)6-7-20(18)24/h2-7,12,16,25H,8-11,13-14H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.97 kcal/mol

Physical Properties
Molecular Weight: 403.344 g/mol	logS: -4.22355	SlogP: 2.0146	Reactive groups: 0

Topological Properties
Globularity: 0.087546	Sterimol/B1: 2.2421	Sterimol/B2: 5.07895	Sterimol/B3: 6.07775
Sterimol/B4: 6.76067	Sterimol/L: 16.3713

Surface and Volume Properties
Accessible surface: 630.968	Positive charged surface: 400.996	Negative charged surface: 218.355	Volume: 368.625
Hydrophobic surface: 560.927	Hydrophilic surface: 70.041

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01938154
IBS-ZINC05319761