MMsINC Database Search


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MMsINC code: MMs01077866

Type: Neutral
Formula: C₁₆H₁₇BrN₂O₃

SMILES:

Brc1ccc(nc1)NC(=O)c1cc(OCC)cc(OCC)c1

InChI:

InChI=1/C16H17BrN2O3/c1-3-21-13-7-11(8-14(9-13)22-4-2)16(20)19-15-6-5-12(17)10-18-15/h5-10H,3-4H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3734 kcal/mol

Physical Properties
Molecular Weight: 365.227 g/mol	logS: -4.25356	SlogP: 3.8938	Reactive groups: 0

Topological Properties
Globularity: 0.00967774	Sterimol/B1: 2.06871	Sterimol/B2: 2.3695	Sterimol/B3: 2.41665
Sterimol/B4: 9.27672	Sterimol/L: 18.28

Surface and Volume Properties
Accessible surface: 602.701	Positive charged surface: 350.288	Negative charged surface: 252.413	Volume: 306.875
Hydrophobic surface: 486.75	Hydrophilic surface: 115.951

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.