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MMsINC code: MMs00753397

Type: Neutral
Formula: C₁₂H₁₈BrNO₂

SMILES:

Brc1ccc(OCCOCCN(C)C)cc1

InChI:

InChI=1/C12H18BrNO2/c1-14(2)7-8-15-9-10-16-12-5-3-11(13)4-6-12/h3-6H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.274 kcal/mol

Physical Properties
Molecular Weight: 288.185 g/mol	logS: -2.56618	SlogP: 2.4061	Reactive groups: 0

Topological Properties
Globularity: 0.0928434	Sterimol/B1: 2.5401	Sterimol/B2: 3.83521	Sterimol/B3: 4.55167
Sterimol/B4: 4.67327	Sterimol/L: 16.1098

Surface and Volume Properties
Accessible surface: 525.161	Positive charged surface: 362.036	Negative charged surface: 163.125	Volume: 254.375
Hydrophobic surface: 516.118	Hydrophilic surface: 9.0429999999999

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00753398
CHEMBRIDGE-ZINC03461711