MMsINC Database Search


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

MMsINC code: MMs02285776

Type: Neutral
Formula: C₁₆H₁₇N₂O+

SMILES:

OCc1ccc[n+](c1)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H17N2O/c19-12-13-4-3-8-18(11-13)9-7-14-10-17-16-6-2-1-5-15(14)16/h1-6,8,10-11,17,19H,7,9,12H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0264 kcal/mol

Physical Properties
Molecular Weight: 253.325 g/mol	logS: -1.88665	SlogP: 2.72317	Reactive groups: 0

Topological Properties
Globularity: 0.0243823	Sterimol/B1: 2.83511	Sterimol/B2: 2.89783	Sterimol/B3: 3.0423
Sterimol/B4: 6.24819	Sterimol/L: 15.7266

Surface and Volume Properties
Accessible surface: 509.455	Positive charged surface: 340.053	Negative charged surface: 164.683	Volume: 258.875
Hydrophobic surface: 369.96	Hydrophilic surface: 139.495

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	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.