MMsINC Database Search


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MMsINC code: MMs00073279

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

O(C)c1cc2c(ncc(C(OCC)=O)c2NCC(O)C)cc1

InChI:

InChI=1/C16H20N2O4/c1-4-22-16(20)13-9-17-14-6-5-11(21-3)7-12(14)15(13)18-8-10(2)19/h5-7,9-10,19H,4,8H2,1-3H3,(H,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.922 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -2.65387	SlogP: 2.2128	Reactive groups: 0

Topological Properties
Globularity: 0.0460685	Sterimol/B1: 2.89567	Sterimol/B2: 3.33214	Sterimol/B3: 3.49086
Sterimol/B4: 8.64887	Sterimol/L: 16.7731

Surface and Volume Properties
Accessible surface: 564.136	Positive charged surface: 427.48	Negative charged surface: 132.361	Volume: 292.875
Hydrophobic surface: 408.277	Hydrophilic surface: 155.859

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.