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MMsINC code: MMs03292286

Type: Tautomer
Formula: C₁₆H₂₁N₃O₅

SMILES:

O(C(=O)c1ccc(cc1)\C=N\NC(=O)\C=C(/O)\NCCCOC)C

InChI:

InChI=1/C16H21N3O5/c1-23-9-3-8-17-14(20)10-15(21)19-18-11-12-4-6-13(7-5-12)16(22)24-2/h4-7,10-11,17,20H,3,8-9H2,1-2H3,(H,19,21)/b14-10-,18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8225 kcal/mol

Physical Properties
Molecular Weight: 335.36 g/mol	logS: -2.49919	SlogP: 0.9488	Reactive groups: 0

Topological Properties
Globularity: 0.00452697	Sterimol/B1: 2.35603	Sterimol/B2: 2.66761	Sterimol/B3: 3.98089
Sterimol/B4: 5.25799	Sterimol/L: 24.3597

Surface and Volume Properties
Accessible surface: 652.43	Positive charged surface: 489.713	Negative charged surface: 162.717	Volume: 319.5
Hydrophobic surface: 476.961	Hydrophilic surface: 175.469

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs03292285
PUBCHEM-ZINC05511654