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MMsINC code: MMs00713830

Type: Neutral
Formula: C₁₈H₃₀N₂O₃

SMILES:

O(CCOCC(O)CN1CCN(CC1)C)c1c(cccc1C)C

InChI:

InChI=1/C18H30N2O3/c1-15-5-4-6-16(2)18(15)23-12-11-22-14-17(21)13-20-9-7-19(3)8-10-20/h4-6,17,21H,7-14H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.976 kcal/mol

Physical Properties
Molecular Weight: 322.449 g/mol	logS: -1.64092	SlogP: 1.30714	Reactive groups: 0

Topological Properties
Globularity: 0.0385261	Sterimol/B1: 2.74742	Sterimol/B2: 3.0795	Sterimol/B3: 3.65554
Sterimol/B4: 6.4113	Sterimol/L: 19.3695

Surface and Volume Properties
Accessible surface: 641.981	Positive charged surface: 516.635	Negative charged surface: 125.346	Volume: 339.625
Hydrophobic surface: 593.813	Hydrophilic surface: 48.168

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00713831
CHEMBRIDGE-ZINC02709935