MMsINC Database Search


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MMsINC code: MMs01317883

Type: Neutral
Formula: C₂₀H₁₉BrN₂O₃

SMILES:

Brc1ccc(NC(=O)COC(=O)CCCc2c3c([nH]c2)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8259 kcal/mol

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

Topological Properties
Globularity: 0.0366261	Sterimol/B1: 2.55744	Sterimol/B2: 3.62225	Sterimol/B3: 3.85041
Sterimol/B4: 6.92155	Sterimol/L: 22.7181

Surface and Volume Properties
Accessible surface: 684.871	Positive charged surface: 365.327	Negative charged surface: 314.824	Volume: 357.5
Hydrophobic surface: 550.938	Hydrophilic surface: 133.933

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.