MMsINC Database Search


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MMsINC code: MMs01430109

Type: Neutral
Formula: C₁₉H₂₀BrN₃O₃

SMILES:

Brc1ccccc1C(=O)N(CC(=O)Nc1ccc(NC(=O)C)cc1)CC

InChI:

InChI=1/C19H20BrN3O3/c1-3-23(19(26)16-6-4-5-7-17(16)20)12-18(25)22-15-10-8-14(9-11-15)21-13(2)24/h4-11H,3,12H2,1-2H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.058 kcal/mol

Physical Properties
Molecular Weight: 418.291 g/mol	logS: -5.0485	SlogP: 3.5083	Reactive groups: 0

Topological Properties
Globularity: 0.0509937	Sterimol/B1: 2.45151	Sterimol/B2: 2.51812	Sterimol/B3: 6.26228
Sterimol/B4: 6.62381	Sterimol/L: 19.2622

Surface and Volume Properties
Accessible surface: 646.792	Positive charged surface: 351.309	Negative charged surface: 295.484	Volume: 357.125
Hydrophobic surface: 516.977	Hydrophilic surface: 129.815

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.