MMsINC Database Search


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MMsINC code: MMs00142747

Type: Neutral
Formula: C₁₉H₁₇BrN₂O₃

SMILES:

Brc1ccc(NC(=O)C(N2C(=O)c3c(cccc3)C2=O)C(C)C)cc1

InChI:

InChI=1/C19H17BrN2O3/c1-11(2)16(17(23)21-13-9-7-12(20)8-10-13)22-18(24)14-5-3-4-6-15(14)19(22)25/h3-11,16H,1-2H3,(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.861 kcal/mol

Physical Properties
Molecular Weight: 401.26 g/mol	logS: -5.7523	SlogP: 3.7084	Reactive groups: 0

Topological Properties
Globularity: 0.113036	Sterimol/B1: 2.28996	Sterimol/B2: 3.08881	Sterimol/B3: 4.82407
Sterimol/B4: 8.42543	Sterimol/L: 16.9772

Surface and Volume Properties
Accessible surface: 595.477	Positive charged surface: 276.902	Negative charged surface: 318.575	Volume: 336.75
Hydrophobic surface: 479.813	Hydrophilic surface: 115.664

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.