MMsINC Database Search


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

MMsINC code: MMs01743040

Type: Neutral
Formula: C₁₆H₂₂N₂O

SMILES:

OC(CN1CCCCC1C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H22N2O/c1-12-6-4-5-9-18(12)11-16(19)14-10-17-15-8-3-2-7-13(14)15/h2-3,7-8,10,12,16-17,19H,4-6,9,11H2,1H3/t12-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2033 kcal/mol

Physical Properties
Molecular Weight: 258.365 g/mol	logS: -2.42505	SlogP: 3.1712	Reactive groups: 0

Topological Properties
Globularity: 0.0672094	Sterimol/B1: 2.27005	Sterimol/B2: 2.36781	Sterimol/B3: 4.20125
Sterimol/B4: 6.7775	Sterimol/L: 14.7031

Surface and Volume Properties
Accessible surface: 497.171	Positive charged surface: 336.857	Negative charged surface: 156.118	Volume: 270.5
Hydrophobic surface: 402.617	Hydrophilic surface: 94.554

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

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

MMs01743041
IBS-ZINC00507985