MMsINC Database Search


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MMsINC code: MMs00732300

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O=C(C)c1c2c(n(CC(=O)NC(C)C)c1C)cccc2

InChI:

InChI=1/C16H20N2O2/c1-10(2)17-15(20)9-18-11(3)16(12(4)19)13-7-5-6-8-14(13)18/h5-8,10H,9H2,1-4H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3018 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -3.02144	SlogP: 2.94332	Reactive groups: 0

Topological Properties
Globularity: 0.109637	Sterimol/B1: 2.12897	Sterimol/B2: 2.60081	Sterimol/B3: 4.5326
Sterimol/B4: 8.49219	Sterimol/L: 13.727

Surface and Volume Properties
Accessible surface: 536.95	Positive charged surface: 328.05	Negative charged surface: 204.432	Volume: 281.625
Hydrophobic surface: 424.542	Hydrophilic surface: 112.408

Pharmacophoric Properties
Hydrogen bond donors: 1	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.