MMsINC Database Search


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MMsINC code: MMs00804409

Type: Neutral
Formula: C₁₈H₁₇BrN₂O₂

SMILES:

Brc1ccccc1C(=O)Nc1cc(ccc1)C(=O)N1CCCC1

InChI:

InChI=1/C18H17BrN2O2/c19-16-9-2-1-8-15(16)17(22)20-14-7-5-6-13(12-14)18(23)21-10-3-4-11-21/h1-2,5-9,12H,3-4,10-11H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.97 kcal/mol

Physical Properties
Molecular Weight: 373.25 g/mol	logS: -5.03778	SlogP: 3.9374	Reactive groups: 0

Topological Properties
Globularity: 0.0324762	Sterimol/B1: 2.58169	Sterimol/B2: 4.62585	Sterimol/B3: 4.63276
Sterimol/B4: 5.39645	Sterimol/L: 17.451

Surface and Volume Properties
Accessible surface: 579.148	Positive charged surface: 319.195	Negative charged surface: 259.953	Volume: 314.625
Hydrophobic surface: 516.876	Hydrophilic surface: 62.272

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.