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MMsINC code: MMs01348069

Type: Neutral
Formula: C₂₀H₁₉BrN₂O₃

SMILES:

Brc1ccccc1NC(=O)COC(=O)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H19BrN2O3/c21-16-8-2-4-10-18(16)23-19(24)13-26-20(25)11-5-6-14-12-22-17-9-3-1-7-15(14)17/h1-4,7-10,12,22H,5-6,11,13H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6011 kcal/mol

Physical Properties
Molecular Weight: 415.287 g/mol	logS: -5.28849	SlogP: 4.43497	Reactive groups: 1

Topological Properties
Globularity: 0.0391906	Sterimol/B1: 2.56181	Sterimol/B2: 4.02755	Sterimol/B3: 4.71304
Sterimol/B4: 6.86702	Sterimol/L: 21.2723

Surface and Volume Properties
Accessible surface: 678.077	Positive charged surface: 363.272	Negative charged surface: 310.085	Volume: 354.125
Hydrophobic surface: 552.574	Hydrophilic surface: 125.503

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