MMsINC Database Search


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MMsINC code: MMs00479440

Type: Neutral
Formula: C₁₁H₁₆N₂O₂

SMILES:

O(C(C)(C)C)C(=O)Nc1ncc(cc1)C

InChI:

InChI=1/C11H16N2O2/c1-8-5-6-9(12-7-8)13-10(14)15-11(2,3)4/h5-7H,1-4H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1296 kcal/mol

Physical Properties
Molecular Weight: 208.261 g/mol	logS: -1.85901	SlogP: 2.73702	Reactive groups: 0

Topological Properties
Globularity: 0.0541472	Sterimol/B1: 2.74825	Sterimol/B2: 3.59216	Sterimol/B3: 3.65052
Sterimol/B4: 5.06934	Sterimol/L: 14.3782

Surface and Volume Properties
Accessible surface: 449.68	Positive charged surface: 312.382	Negative charged surface: 137.298	Volume: 211.5
Hydrophobic surface: 337.262	Hydrophilic surface: 112.418

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.