MMsINC Database Search


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MMsINC code: MMs00848657

Type: Neutral
Formula: C₁₆H₂₂N₂O₄

SMILES:

O(CC(O)CN1C(=O)C(NC1=O)(C)C)c1c(cccc1C)C

InChI:

InChI=1/C16H22N2O4/c1-10-6-5-7-11(2)13(10)22-9-12(19)8-18-14(20)16(3,4)17-15(18)21/h5-7,12,19H,8-9H2,1-4H3,(H,17,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2529 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -2.65203	SlogP: 1.37354	Reactive groups: 0

Topological Properties
Globularity: 0.0480252	Sterimol/B1: 2.30023	Sterimol/B2: 3.40436	Sterimol/B3: 3.5432
Sterimol/B4: 7.24711	Sterimol/L: 16.9138

Surface and Volume Properties
Accessible surface: 556.922	Positive charged surface: 350.23	Negative charged surface: 206.692	Volume: 297.25
Hydrophobic surface: 402.651	Hydrophilic surface: 154.271

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.