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MMsINC code: MMs01895977

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1247 kcal/mol

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

Topological Properties
Globularity: 0.0906559	Sterimol/B1: 2.18851	Sterimol/B2: 2.34023	Sterimol/B3: 5.06155
Sterimol/B4: 6.6519	Sterimol/L: 14.4473

Surface and Volume Properties
Accessible surface: 499.797	Positive charged surface: 332.111	Negative charged surface: 163.53	Volume: 271.5
Hydrophobic surface: 400.337	Hydrophilic surface: 99.46

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

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Ions/Tautomers related molecules

MMs01895978
IBS-ZINC04812398