MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01058774

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

OCc1c[nH+]c(C)c([O-])c1CNc1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6975 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -2.28401	SlogP: 3.20696	Reactive groups: 0

Topological Properties
Globularity: 0.123367	Sterimol/B1: 3.33461	Sterimol/B2: 4.55255	Sterimol/B3: 5.19366
Sterimol/B4: 5.86022	Sterimol/L: 14.9821

Surface and Volume Properties
Accessible surface: 530.724	Positive charged surface: 354.461	Negative charged surface: 176.262	Volume: 278.25
Hydrophobic surface: 394.069	Hydrophilic surface: 136.655

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.