MMsINC Database Search


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MMsINC code: MMs00661265

Type: Neutral
Formula: C₁₇H₂₀BrNO₂

SMILES:

Brc1ccc(NCc2cc(OCC)c(OCC)cc2)cc1

InChI:

InChI=1/C17H20BrNO2/c1-3-20-16-10-5-13(11-17(16)21-4-2)12-19-15-8-6-14(18)7-9-15/h5-11,19H,3-4,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4814 kcal/mol

Physical Properties
Molecular Weight: 350.256 g/mol	logS: -4.79481	SlogP: 5.125	Reactive groups: 0

Topological Properties
Globularity: 0.0622653	Sterimol/B1: 2.48401	Sterimol/B2: 3.46726	Sterimol/B3: 3.78286
Sterimol/B4: 8.48882	Sterimol/L: 18.5218

Surface and Volume Properties
Accessible surface: 613.068	Positive charged surface: 359.028	Negative charged surface: 254.039	Volume: 314
Hydrophobic surface: 537.159	Hydrophilic surface: 75.909

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.