MMsINC Database Search


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MMsINC code: MMs02617790

Type: Neutral
Formula: C₁₆H₁₇BrN₂O₂

SMILES:

Brc1ccc(nc1C)NC(=O)COc1ccc(cc1C)C

InChI:

InChI=1/C16H17BrN2O2/c1-10-4-6-14(11(2)8-10)21-9-16(20)19-15-7-5-13(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)=77.5094 kcal/mol

Physical Properties
Molecular Weight: 349.228 g/mol	logS: -4.52298	SlogP: 3.78686	Reactive groups: 0

Topological Properties
Globularity: 0.00851843	Sterimol/B1: 2.43199	Sterimol/B2: 2.51843	Sterimol/B3: 3.92562
Sterimol/B4: 5.28223	Sterimol/L: 18.6839

Surface and Volume Properties
Accessible surface: 579.446	Positive charged surface: 319.671	Negative charged surface: 259.776	Volume: 300.75
Hydrophobic surface: 516.262	Hydrophilic surface: 63.184

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.