MMsINC Database Search


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MMsINC code: MMs00822605

Type: Neutral
Formula: C₁₆H₁₇BrN+

SMILES:

Brc1ccccc1C[NH+]1CCc2c(C1)cccc2

InChI:

InChI=1/C16H16BrN/c17-16-8-4-3-7-15(16)12-18-10-9-13-5-1-2-6-14(13)11-18/h1-8H,9-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5276 kcal/mol

Physical Properties
Molecular Weight: 303.223 g/mol	logS: -4.2741	SlogP: 3.12307	Reactive groups: 0

Topological Properties
Globularity: 0.127428	Sterimol/B1: 3.5202	Sterimol/B2: 4.10629	Sterimol/B3: 4.18867
Sterimol/B4: 5.86057	Sterimol/L: 13.86

Surface and Volume Properties
Accessible surface: 487.595	Positive charged surface: 273.383	Negative charged surface: 214.212	Volume: 273.875
Hydrophobic surface: 475.811	Hydrophilic surface: 11.784

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Ions/Tautomers related molecules

MMs00822606
CHEMBRIDGE-ZINC04990238