MMsINC Database Search


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MMsINC code: MMs03252926

Type: Neutral
Formula: C₂₀H₁₉BrN₂O₃

SMILES:

Brc1cc(NC(=O)COC(=O)CCCc2c3c([nH]c2)cccc3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5163 kcal/mol

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

Topological Properties
Globularity: 0.0370299	Sterimol/B1: 2.56112	Sterimol/B2: 3.54176	Sterimol/B3: 3.98408
Sterimol/B4: 6.8941	Sterimol/L: 22.1959

Surface and Volume Properties
Accessible surface: 687.052	Positive charged surface: 364.156	Negative charged surface: 318.176	Volume: 358.125
Hydrophobic surface: 553.118	Hydrophilic surface: 133.934

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.