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MMsINC code: MMs00569728

Type: Neutral
Formula: C₁₉H₂₄N₂O₅

SMILES:

O(C)c1c2ncc(C(OCC)=O)c(NCCCCCC(O)=O)c2ccc1

InChI:

InChI=1/C19H24N2O5/c1-3-26-19(24)14-12-21-18-13(8-7-9-15(18)25-2)17(14)20-11-6-4-5-10-16(22)23/h7-9,12H,3-6,10-11H2,1-2H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.63 kcal/mol

Physical Properties
Molecular Weight: 360.41 g/mol	logS: -3.01227	SlogP: 3.477	Reactive groups: 0

Topological Properties
Globularity: 0.0431317	Sterimol/B1: 2.34561	Sterimol/B2: 2.93188	Sterimol/B3: 3.49305
Sterimol/B4: 12.0113	Sterimol/L: 19.1453

Surface and Volume Properties
Accessible surface: 665.501	Positive charged surface: 497.573	Negative charged surface: 163.095	Volume: 346.75
Hydrophobic surface: 477.827	Hydrophilic surface: 187.674

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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Ions/Tautomers related molecules

MMs00569729
CHEMBLOCK-ZINC04690105