MMsINC Database Search


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MMsINC code: MMs00853303

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C17H20N2O2/c1-10-15(13(4)20)12(3)18-16(10)17(21)19-11(2)14-8-6-5-7-9-14/h5-9,11,18H,1-4H3,(H,19,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0777 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.00839	SlogP: 3.42064	Reactive groups: 0

Topological Properties
Globularity: 0.0727269	Sterimol/B1: 2.01788	Sterimol/B2: 3.33205	Sterimol/B3: 4.06502
Sterimol/B4: 7.11696	Sterimol/L: 15.966

Surface and Volume Properties
Accessible surface: 555.165	Positive charged surface: 315.975	Negative charged surface: 239.191	Volume: 292.75
Hydrophobic surface: 443.284	Hydrophilic surface: 111.881

Pharmacophoric Properties
Hydrogen bond donors: 2	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.