MMsINC Database Search


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MMsINC code: MMs03120143

Type: Neutral
Formula: C₁₉H₂₂BrN₃O₃

SMILES:

Brc1ccc(cc1)C(=O)Nc1cc(C(=O)NCCOC)c(N(C)C)cc1

InChI:

InChI=1/C19H22BrN3O3/c1-23(2)17-9-8-15(12-16(17)19(25)21-10-11-26-3)22-18(24)13-4-6-14(20)7-5-13/h4-9,12H,10-11H2,1-3H3,(H,21,25)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.202 kcal/mol

Physical Properties
Molecular Weight: 420.307 g/mol	logS: -4.66144	SlogP: 3.1436	Reactive groups: 0

Topological Properties
Globularity: 0.0537659	Sterimol/B1: 2.27857	Sterimol/B2: 2.33988	Sterimol/B3: 4.80252
Sterimol/B4: 11.0911	Sterimol/L: 17.001

Surface and Volume Properties
Accessible surface: 686.77	Positive charged surface: 451.395	Negative charged surface: 235.375	Volume: 365.75
Hydrophobic surface: 612.745	Hydrophilic surface: 74.025

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.