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MMsINC code: MMs00879131

Type: Ionized
Formula: C₁₇H₂₀BrN₂O+

SMILES:

Brc1cc2c(nc(C)c(C[NH+](CC=C)CC=C)c2O)cc1

InChI:

InChI=1/C17H19BrN2O/c1-4-8-20(9-5-2)11-15-12(3)19-16-7-6-13(18)10-14(16)17(15)21/h4-7,10H,1-2,8-9,11H2,3H3,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8363 kcal/mol

Physical Properties
Molecular Weight: 348.264 g/mol	logS: -3.85477	SlogP: 3.03462	Reactive groups: 0

Topological Properties
Globularity: 0.115022	Sterimol/B1: 2.29293	Sterimol/B2: 3.44072	Sterimol/B3: 3.90235
Sterimol/B4: 7.98507	Sterimol/L: 15.2318

Surface and Volume Properties
Accessible surface: 560.992	Positive charged surface: 303.322	Negative charged surface: 253.355	Volume: 317.125
Hydrophobic surface: 425.836	Hydrophilic surface: 135.156

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

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:

MMs00879130
CHEMDIV-ZINC02469828