MMsINC Database Search


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

MMsINC code: MMs01058784

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

OCc1c[nH+]c(C)c([O-])c1CNc1cc(ccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0681 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -2.63876	SlogP: 3.15249	Reactive groups: 0

Topological Properties
Globularity: 0.121157	Sterimol/B1: 2.24009	Sterimol/B2: 5.19237	Sterimol/B3: 5.19258
Sterimol/B4: 6.35245	Sterimol/L: 14.8009

Surface and Volume Properties
Accessible surface: 537.984	Positive charged surface: 366.773	Negative charged surface: 171.211	Volume: 278.25
Hydrophobic surface: 372.344	Hydrophilic surface: 165.64

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.