MMsINC Database Search


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MMsINC code: MMs00257952

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O=C(C(=O)NC(C)(C)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H16N2O2/c1-14(2,3)16-13(18)12(17)10-8-15-11-7-5-4-6-9(10)11/h4-8,15H,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1376 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -3.13389	SlogP: 2.2653	Reactive groups: 0

Topological Properties
Globularity: 0.0419705	Sterimol/B1: 2.37698	Sterimol/B2: 3.5076	Sterimol/B3: 4.77265
Sterimol/B4: 4.87222	Sterimol/L: 15.2516

Surface and Volume Properties
Accessible surface: 470.104	Positive charged surface: 274.003	Negative charged surface: 190.515	Volume: 243.75
Hydrophobic surface: 314.643	Hydrophilic surface: 155.461

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