MMsINC Database Search


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

MMsINC code: MMs00753478

Type: Ionized
Formula: C₁₆H₂₄NO₂+

SMILES:

O(CCOCC[NH+](CC=C)CC=C)c1ccccc1

InChI:

InChI=1/C16H23NO2/c1-3-10-17(11-4-2)12-13-18-14-15-19-16-8-6-5-7-9-16/h3-9H,1-2,10-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9493 kcal/mol

Physical Properties
Molecular Weight: 262.373 g/mol	logS: -2.44386	SlogP: 1.3389	Reactive groups: 0

Topological Properties
Globularity: 0.206992	Sterimol/B1: 2.3988	Sterimol/B2: 3.20756	Sterimol/B3: 5.51295
Sterimol/B4: 8.24506	Sterimol/L: 12.9783

Surface and Volume Properties
Accessible surface: 557.022	Positive charged surface: 396.273	Negative charged surface: 160.749	Volume: 293.125
Hydrophobic surface: 464.554	Hydrophilic surface: 92.468

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

Parent related molecule:

MMs00753477
CHEMBRIDGE-ZINC03462270