MMsINC Database Search


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

MMsINC code: MMs01894731

Type: Ionized
Formula: C₁₆H₂₃N₂O+

SMILES:

OC(C[NH+]1CCCCC1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C16H22N2O/c1-12-16(13-7-3-4-8-14(13)17-12)15(19)11-18-9-5-2-6-10-18/h3-4,7-8,15,17,19H,2,5-6,9-11H2,1H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5801 kcal/mol

Physical Properties
Molecular Weight: 259.373 g/mol	logS: -2.38684	SlogP: 1.67402	Reactive groups: 0

Topological Properties
Globularity: 0.0671337	Sterimol/B1: 2.30617	Sterimol/B2: 3.26114	Sterimol/B3: 3.90736
Sterimol/B4: 7.89845	Sterimol/L: 15.2274

Surface and Volume Properties
Accessible surface: 513.456	Positive charged surface: 370.844	Negative charged surface: 138.27	Volume: 273.625
Hydrophobic surface: 440.952	Hydrophilic surface: 72.504

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01894730
IBS-ZINC04808304