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MMsINC code: MMs03196354

Type: Ionized
Formula: C₁₆H₂₈N₂O₃+2

SMILES:

O(CC[NH+]1CC[NH+](CC1)CC)c1c(OC)cccc1OC

InChI:

InChI=1/C16H26N2O3/c1-4-17-8-10-18(11-9-17)12-13-21-16-14(19-2)6-5-7-15(16)20-3/h5-7H,4,8-13H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.887 kcal/mol

Physical Properties
Molecular Weight: 296.411 g/mol	logS: -1.75907	SlogP: -1.1141	Reactive groups: 0

Topological Properties
Globularity: 0.0832383	Sterimol/B1: 2.36512	Sterimol/B2: 4.76787	Sterimol/B3: 4.92707
Sterimol/B4: 5.10693	Sterimol/L: 15.5985

Surface and Volume Properties
Accessible surface: 559.782	Positive charged surface: 487.497	Negative charged surface: 72.2849	Volume: 315
Hydrophobic surface: 490.45	Hydrophilic surface: 69.332

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 0

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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Parent related molecule:

MMs03196353
PUBCHEM-ZINC05065459