MMsINC Database Search


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MMsINC code: MMs00920453

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

o1nc(cc1CC(C)C)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C16H20N2O2/c1-11(2)9-14-10-15(18-20-14)16(19)17-12(3)13-7-5-4-6-8-13/h4-8,10-12H,9H2,1-3H3,(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6842 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -3.97099	SlogP: 3.45957	Reactive groups: 0

Topological Properties
Globularity: 0.0657834	Sterimol/B1: 3.31645	Sterimol/B2: 3.44848	Sterimol/B3: 3.77796
Sterimol/B4: 5.30063	Sterimol/L: 16.6603

Surface and Volume Properties
Accessible surface: 542.826	Positive charged surface: 328.853	Negative charged surface: 213.973	Volume: 279.125
Hydrophobic surface: 413.93	Hydrophilic surface: 128.896

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.