MMsINC Database Search


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MMsINC code: MMs00487353

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

O=C1C(C(=O)C)C(N(CCN)C1=O)c1ccccc1

InChI:

InChI=1/C14H16N2O3/c1-9(17)11-12(10-5-3-2-4-6-10)16(8-7-15)14(19)13(11)18/h2-6,11-12H,7-8,15H2,1H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.319 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -1.69176	SlogP: 0.3984	Reactive groups: 0

Topological Properties
Globularity: 0.307924	Sterimol/B1: 2.94849	Sterimol/B2: 3.22598	Sterimol/B3: 4.91622
Sterimol/B4: 7.71949	Sterimol/L: 11.9801

Surface and Volume Properties
Accessible surface: 483.45	Positive charged surface: 284.755	Negative charged surface: 198.695	Volume: 250.375
Hydrophobic surface: 309.501	Hydrophilic surface: 173.949

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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