MMsINC Database Search


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MMsINC code: MMs01621769

Type: Neutral
Formula: C₁₇H₁₇BrN₂O₃

SMILES:

Brc1cc(NC(=O)CCN2C(=O)C3C(CC=CC3)C2=O)ccc1

InChI:

InChI=1/C17H17BrN2O3/c18-11-4-3-5-12(10-11)19-15(21)8-9-20-16(22)13-6-1-2-7-14(13)17(20)23/h1-5,10,13-14H,6-9H2,(H,19,21)/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7898 kcal/mol

Physical Properties
Molecular Weight: 377.238 g/mol	logS: -3.09347	SlogP: 2.7289	Reactive groups: 0

Topological Properties
Globularity: 0.0573021	Sterimol/B1: 2.88107	Sterimol/B2: 3.8005	Sterimol/B3: 4.16923
Sterimol/B4: 5.92387	Sterimol/L: 17.1852

Surface and Volume Properties
Accessible surface: 576.814	Positive charged surface: 304.068	Negative charged surface: 272.746	Volume: 310.875
Hydrophobic surface: 439.179	Hydrophilic surface: 137.635

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.