MMsINC Database Search


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MMsINC code: MMs01706773

Type: Neutral
Formula: C₁₇H₁₉N₃O₅

SMILES:

o1nc(cc1C(OCC(=O)N(CC(=O)Nc1ccc(cc1)C)C)=O)C

InChI:

InChI=1/C17H19N3O5/c1-11-4-6-13(7-5-11)18-15(21)9-20(3)16(22)10-24-17(23)14-8-12(2)19-25-14/h4-8H,9-10H2,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4416 kcal/mol

Physical Properties
Molecular Weight: 345.355 g/mol	logS: -3.4162	SlogP: 1.54534	Reactive groups: 0

Topological Properties
Globularity: 0.0326964	Sterimol/B1: 2.1177	Sterimol/B2: 2.63595	Sterimol/B3: 4.10635
Sterimol/B4: 8.64736	Sterimol/L: 20.0224

Surface and Volume Properties
Accessible surface: 641.808	Positive charged surface: 397.229	Negative charged surface: 244.579	Volume: 321.25
Hydrophobic surface: 496.064	Hydrophilic surface: 145.744

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.