MMsINC Database Search


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MMsINC code: MMs01664399

Type: Neutral
Formula: C₁₉H₂₄N₂O₄

SMILES:

O(C)c1ccccc1NC(C(=O)c1[nH]c(C)c(C(OCC)=O)c1C)C

InChI:

InChI=1/C19H24N2O4/c1-6-25-19(23)16-11(2)17(21-12(16)3)18(22)13(4)20-14-9-7-8-10-15(14)24-5/h7-10,13,20-21H,6H2,1-5H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.748 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -3.43712	SlogP: 3.50014	Reactive groups: 0

Topological Properties
Globularity: 0.0705365	Sterimol/B1: 2.18073	Sterimol/B2: 4.03303	Sterimol/B3: 5.98344
Sterimol/B4: 6.306	Sterimol/L: 18.2534

Surface and Volume Properties
Accessible surface: 648.07	Positive charged surface: 429.109	Negative charged surface: 218.962	Volume: 342
Hydrophobic surface: 514.699	Hydrophilic surface: 133.371

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.