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MMsINC code: MMs00859189

Type: Tautomer
Formula: C₂₃H₁₇BrN₂O₃

SMILES:

Brc1cc(ccc1)C1N(C(=O)C(=O)C1C(=O)c1ccc(cc1)C)c1ncccc1

InChI:

InChI=1/C23H17BrN2O3/c1-14-8-10-15(11-9-14)21(27)19-20(16-5-4-6-17(24)13-16)26(23(29)22(19)28)18-7-2-3-12-25-18/h2-13,19-20H,1H3/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2397 kcal/mol

Physical Properties
Molecular Weight: 449.304 g/mol	logS: -6.20223	SlogP: 4.40412	Reactive groups: 0

Topological Properties
Globularity: 0.134321	Sterimol/B1: 2.95258	Sterimol/B2: 4.88551	Sterimol/B3: 6.09011
Sterimol/B4: 6.77339	Sterimol/L: 16.586

Surface and Volume Properties
Accessible surface: 614.089	Positive charged surface: 307.587	Negative charged surface: 306.503	Volume: 376
Hydrophobic surface: 516.967	Hydrophilic surface: 97.122

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs00859187
CHEMDIV-ZINC00934484