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MMsINC code: MMs00111411

Type: Neutral
Formula: C₁₆H₂₄BrNO₂

SMILES:

Brc1cc(OC)c(OC)cc1CNC1CCCCCC1

InChI:

InChI=1/C16H24BrNO2/c1-19-15-9-12(14(17)10-16(15)20-2)11-18-13-7-5-3-4-6-8-13/h9-10,13,18H,3-8,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9062 kcal/mol

Physical Properties
Molecular Weight: 342.277 g/mol	logS: -4.30289	SlogP: 4.5451	Reactive groups: 0

Topological Properties
Globularity: 0.0481784	Sterimol/B1: 2.27639	Sterimol/B2: 3.03807	Sterimol/B3: 3.5906
Sterimol/B4: 8.28263	Sterimol/L: 16.344

Surface and Volume Properties
Accessible surface: 560.497	Positive charged surface: 407.659	Negative charged surface: 152.837	Volume: 307.5
Hydrophobic surface: 524.887	Hydrophilic surface: 35.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

MMs00111412
ASINEX-ZINC00293473