MMsINC Database Search


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MMsINC code: MMs00277160

Type: Ionized
Formula: C₁₆H₁₉BrNO+

SMILES:

Brc1ccccc1C[NH2+]CCc1ccccc1OC

InChI:

InChI=1/C16H18BrNO/c1-19-16-9-5-3-6-13(16)10-11-18-12-14-7-2-4-8-15(14)17/h2-9,18H,10-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8556 kcal/mol

Physical Properties
Molecular Weight: 321.238 g/mol	logS: -4.07113	SlogP: 3.03017	Reactive groups: 0

Topological Properties
Globularity: 0.034028	Sterimol/B1: 2.29987	Sterimol/B2: 2.83124	Sterimol/B3: 3.57979
Sterimol/B4: 7.87927	Sterimol/L: 16.5581

Surface and Volume Properties
Accessible surface: 553.879	Positive charged surface: 335.553	Negative charged surface: 218.326	Volume: 293.5
Hydrophobic surface: 531.015	Hydrophilic surface: 22.864

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00277159
ASINEX-ZINC02737621