MMsINC Database Search


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MMsINC code: MMs02697911

Type: Neutral
Formula: C₁₆H₁₇BrN₂O₂

SMILES:

Brc1ccc(nc1C)NC(=O)COc1cc(cc(c1)C)C

InChI:

InChI=1/C16H17BrN2O2/c1-10-6-11(2)8-13(7-10)21-9-16(20)19-15-5-4-14(17)12(3)18-15/h4-8H,9H2,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2421 kcal/mol

Physical Properties
Molecular Weight: 349.228 g/mol	logS: -4.83643	SlogP: 3.78686	Reactive groups: 0

Topological Properties
Globularity: 0.0084093	Sterimol/B1: 2.16449	Sterimol/B2: 2.50333	Sterimol/B3: 2.51677
Sterimol/B4: 7.27833	Sterimol/L: 18.027

Surface and Volume Properties
Accessible surface: 584.626	Positive charged surface: 321.807	Negative charged surface: 262.819	Volume: 299.75
Hydrophobic surface: 516.339	Hydrophilic surface: 68.287

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: no related molecules available.