MMsINC Database Search


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MMsINC code: MMs00178109

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

o1nc(cc1-c1ccccc1)C(=O)NC(CO)(C)C

InChI:

InChI=1/C14H16N2O3/c1-14(2,9-17)15-13(18)11-8-12(19-16-11)10-6-4-3-5-7-10/h3-8,17H,9H2,1-2H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9574 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -3.17734	SlogP: 1.8423	Reactive groups: 0

Topological Properties
Globularity: 0.0312587	Sterimol/B1: 2.37553	Sterimol/B2: 2.85619	Sterimol/B3: 4.70519
Sterimol/B4: 4.8737	Sterimol/L: 17.0689

Surface and Volume Properties
Accessible surface: 494.63	Positive charged surface: 297.613	Negative charged surface: 197.017	Volume: 249
Hydrophobic surface: 354.946	Hydrophilic surface: 139.684

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.