MMsINC Database Search


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MMsINC code: MMs00868202

Type: Neutral
Formula: C₂₀H₁₉BrN₂O₃

SMILES:

Brc1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCC)=O

InChI:

InChI=1/C20H19BrN2O3/c1-2-26-20(25)18(23-19(24)13-7-9-15(21)10-8-13)11-14-12-22-17-6-4-3-5-16(14)17/h3-10,12,18,22H,2,11H2,1H3,(H,23,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7358 kcal/mol

Physical Properties
Molecular Weight: 415.287 g/mol	logS: -5.47605	SlogP: 3.83457	Reactive groups: 0

Topological Properties
Globularity: 0.14815	Sterimol/B1: 2.553	Sterimol/B2: 4.00424	Sterimol/B3: 4.05254
Sterimol/B4: 11.4739	Sterimol/L: 15.9783

Surface and Volume Properties
Accessible surface: 661.411	Positive charged surface: 335.783	Negative charged surface: 321.088	Volume: 360
Hydrophobic surface: 540.316	Hydrophilic surface: 121.095

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