MMsINC Database Search


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MMsINC code: MMs01058766

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

OCc1c[nH+]c(C)c([O-])c1CNc1cc(ccc1C)C

InChI:

InChI=1/C16H20N2O2/c1-10-4-5-11(2)15(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)=67.7211 kcal/mol

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

Topological Properties
Globularity: 0.190601	Sterimol/B1: 2.26431	Sterimol/B2: 4.61026	Sterimol/B3: 5.24071
Sterimol/B4: 6.75615	Sterimol/L: 14.1834

Surface and Volume Properties
Accessible surface: 534.979	Positive charged surface: 356.655	Negative charged surface: 178.324	Volume: 278.125
Hydrophobic surface: 401.046	Hydrophilic surface: 133.933

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

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Ions/Tautomers related molecules: no related molecules available.