MMsINC Database Search


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MMsINC code: MMs03111636

Type: Neutral
Formula: C₁₉H₁₇BrN₂O₃

SMILES:

Brc1ccc(NC(=O)COC(=O)CCc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C19H17BrN2O3/c20-14-6-8-15(9-7-14)22-18(23)12-25-19(24)10-5-13-11-21-17-4-2-1-3-16(13)17/h1-4,6-9,11,21H,5,10,12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3359 kcal/mol

Physical Properties
Molecular Weight: 401.26 g/mol	logS: -5.08672	SlogP: 4.04487	Reactive groups: 1

Topological Properties
Globularity: 0.0529878	Sterimol/B1: 2.30811	Sterimol/B2: 2.4725	Sterimol/B3: 5.28517
Sterimol/B4: 6.35779	Sterimol/L: 20.7197

Surface and Volume Properties
Accessible surface: 655.766	Positive charged surface: 337.107	Negative charged surface: 313.689	Volume: 339.5
Hydrophobic surface: 518.889	Hydrophilic surface: 136.877

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.