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MMsINC code: MMs00797342

Type: Neutral
Formula: C₁₆H₁₇BrN₂O₂

SMILES:

Brc1cc(CNCc2ccccc2)c(OCC(=O)N)cc1

InChI:

InChI=1/C16H17BrN2O2/c17-14-6-7-15(21-11-16(18)20)13(8-14)10-19-9-12-4-2-1-3-5-12/h1-8,19H,9-11H2,(H2,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2381 kcal/mol

Physical Properties
Molecular Weight: 349.228 g/mol	logS: -4.31261	SlogP: 3.1358	Reactive groups: 0

Topological Properties
Globularity: 0.100736	Sterimol/B1: 2.13143	Sterimol/B2: 4.77466	Sterimol/B3: 5.56893
Sterimol/B4: 7.94077	Sterimol/L: 13.4772

Surface and Volume Properties
Accessible surface: 574.86	Positive charged surface: 315.058	Negative charged surface: 259.802	Volume: 300.25
Hydrophobic surface: 447.069	Hydrophilic surface: 127.791

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00797343
CHEMBRIDGE-ZINC04839733