MMsINC Database Search


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MMsINC code: MMs00920463

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

o1nc(cc1CC(C)C)C(=O)Nc1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1894 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -4.68888	SlogP: 3.68774	Reactive groups: 0

Topological Properties
Globularity: 0.033279	Sterimol/B1: 2.68456	Sterimol/B2: 3.32163	Sterimol/B3: 4.06801
Sterimol/B4: 4.34564	Sterimol/L: 18.9661

Surface and Volume Properties
Accessible surface: 553.359	Positive charged surface: 348.878	Negative charged surface: 204.481	Volume: 279.75
Hydrophobic surface: 413.344	Hydrophilic surface: 140.015

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.