MMsINC Database Search


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MMsINC code: MMs00920466

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

o1nc(cc1CC(C)C)C(=O)Nc1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.789 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -4.64758	SlogP: 3.74221	Reactive groups: 0

Topological Properties
Globularity: 0.0237559	Sterimol/B1: 2.55268	Sterimol/B2: 3.62677	Sterimol/B3: 4.12757
Sterimol/B4: 4.3822	Sterimol/L: 17.6105

Surface and Volume Properties
Accessible surface: 547.54	Positive charged surface: 340.422	Negative charged surface: 207.119	Volume: 278.25
Hydrophobic surface: 432.348	Hydrophilic surface: 115.192

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.