MMsINC Database Search


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MMsINC code: MMs00593750

Type: Neutral
Formula: C₁₆H₁₅BrN₂O₂

SMILES:

Brc1cc(C)c(NC(=O)c2ccc(NC(=O)C)cc2)cc1

InChI:

InChI=1/C16H15BrN2O2/c1-10-9-13(17)5-8-15(10)19-16(21)12-3-6-14(7-4-12)18-11(2)20/h3-9H,1-2H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4387 kcal/mol

Physical Properties
Molecular Weight: 347.212 g/mol	logS: -4.81518	SlogP: 3.96822	Reactive groups: 0

Topological Properties
Globularity: 0.011582	Sterimol/B1: 1.984	Sterimol/B2: 2.40392	Sterimol/B3: 2.95112
Sterimol/B4: 6.60838	Sterimol/L: 18.7802

Surface and Volume Properties
Accessible surface: 555.831	Positive charged surface: 269.85	Negative charged surface: 285.981	Volume: 293.25
Hydrophobic surface: 475.658	Hydrophilic surface: 80.173

Pharmacophoric Properties
Hydrogen bond donors: 2	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.