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MMsINC code: MMs01956343

Type: Neutral
Formula: C₁₈H₂₄N₂O

SMILES:

O=C(C(N1CCCCC1CC)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H24N2O/c1-3-14-8-6-7-11-20(14)13(2)18(21)16-12-19-17-10-5-4-9-15(16)17/h4-5,9-10,12-14,19H,3,6-8,11H2,1-2H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.064 kcal/mol

Physical Properties
Molecular Weight: 284.403 g/mol	logS: -3.48792	SlogP: 4.0036	Reactive groups: 0

Topological Properties
Globularity: 0.0772795	Sterimol/B1: 2.44495	Sterimol/B2: 2.57755	Sterimol/B3: 4.68354
Sterimol/B4: 7.41581	Sterimol/L: 15.0684

Surface and Volume Properties
Accessible surface: 532.947	Positive charged surface: 345.433	Negative charged surface: 181.018	Volume: 298.875
Hydrophobic surface: 432.224	Hydrophilic surface: 100.723

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01956344
IBS-ZINC05562904