MMsINC Database Search


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MMsINC code: MMs00853307

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)NCCc1ccccc1

InChI:

InChI=1/C17H20N2O2/c1-11-15(13(3)20)12(2)19-16(11)17(21)18-10-9-14-7-5-4-6-8-14/h4-8,19H,9-10H2,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0528 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -2.74265	SlogP: 2.80661	Reactive groups: 0

Topological Properties
Globularity: 0.0473394	Sterimol/B1: 1.969	Sterimol/B2: 3.12694	Sterimol/B3: 4.14098
Sterimol/B4: 7.24793	Sterimol/L: 18.2176

Surface and Volume Properties
Accessible surface: 563.701	Positive charged surface: 333.304	Negative charged surface: 230.397	Volume: 292.625
Hydrophobic surface: 459.635	Hydrophilic surface: 104.066

Pharmacophoric Properties
Hydrogen bond donors: 2	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.