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MMsINC code: MMs01928182

Type: Neutral
Formula: C₁₆H₂₂N₂O

SMILES:

OC(CN1CCC(CC1)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H22N2O/c1-12-6-8-18(9-7-12)11-16(19)14-10-17-15-5-3-2-4-13(14)15/h2-5,10,12,16-17,19H,6-9,11H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0388 kcal/mol

Physical Properties
Molecular Weight: 258.365 g/mol	logS: -2.61306	SlogP: 3.0287	Reactive groups: 0

Topological Properties
Globularity: 0.0573983	Sterimol/B1: 3.1909	Sterimol/B2: 3.72208	Sterimol/B3: 4.21895
Sterimol/B4: 5.20862	Sterimol/L: 15.6673

Surface and Volume Properties
Accessible surface: 507.315	Positive charged surface: 349.021	Negative charged surface: 153.925	Volume: 271.875
Hydrophobic surface: 400.289	Hydrophilic surface: 107.026

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

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Ions/Tautomers related molecules

MMs01928183
IBS-ZINC05184409