MMsINC Database Search


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MMsINC code: MMs02942241

Type: Neutral
Formula: C₁₇H₁₇BrN₂O₃

SMILES:

Brc1cc(CC)c(NC(=O)Nc2ccccc2C(OC)=O)cc1

InChI:

InChI=1/C17H17BrN2O3/c1-3-11-10-12(18)8-9-14(11)19-17(22)20-15-7-5-4-6-13(15)16(21)23-2/h4-10H,3H2,1-2H3,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1642 kcal/mol

Physical Properties
Molecular Weight: 377.238 g/mol	logS: -5.39986	SlogP: 4.44207	Reactive groups: 0

Topological Properties
Globularity: 0.0636392	Sterimol/B1: 2.3887	Sterimol/B2: 2.94287	Sterimol/B3: 4.07758
Sterimol/B4: 8.22989	Sterimol/L: 16.0701

Surface and Volume Properties
Accessible surface: 592.471	Positive charged surface: 336.879	Negative charged surface: 255.593	Volume: 318
Hydrophobic surface: 506.554	Hydrophilic surface: 85.917

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.