MMsINC Database Search


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MMsINC code: MMs01058765

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

OCc1c[nH+]c(C)c([O-])c1CNc1cc(cc(c1)C)C

InChI:

InChI=1/C16H20N2O2/c1-10-4-11(2)6-14(5-10)18-8-15-13(9-19)7-17-12(3)16(15)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)=63.6695 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -2.59746	SlogP: 3.20696	Reactive groups: 0

Topological Properties
Globularity: 0.159224	Sterimol/B1: 2.23122	Sterimol/B2: 4.5326	Sterimol/B3: 5.54084
Sterimol/B4: 6.67399	Sterimol/L: 14.242

Surface and Volume Properties
Accessible surface: 540.236	Positive charged surface: 366.148	Negative charged surface: 174.088	Volume: 278
Hydrophobic surface: 397.558	Hydrophilic surface: 142.678

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.