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MMsINC code: MMs03349978

Type: Neutral
Formula: C₂₀H₂₆N₂O₄

SMILES:

O=C1C(C(OC)=O)C(CC(=O)C1/C(/Nc1ccc(N)cc1)=C\CC)(C)C

InChI:

InChI=1/C20H26N2O4/c1-5-6-14(22-13-9-7-12(21)8-10-13)16-15(23)11-20(2,3)17(18(16)24)19(25)26-4/h6-10,16-17,22H,5,11,21H2,1-4H3/b14-6+/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.044 kcal/mol

Physical Properties
Molecular Weight: 358.438 g/mol	logS: -3.84297	SlogP: 2.9481	Reactive groups: 0

Topological Properties
Globularity: 0.177784	Sterimol/B1: 2.42877	Sterimol/B2: 3.76971	Sterimol/B3: 5.3777
Sterimol/B4: 9.21869	Sterimol/L: 15.1575

Surface and Volume Properties
Accessible surface: 619.583	Positive charged surface: 427.253	Negative charged surface: 192.331	Volume: 349.375
Hydrophobic surface: 432.815	Hydrophilic surface: 186.768

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03349979
PUBCHEM-ZINC05690215