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MMsINC code: MMs00733373

Type: Neutral
Formula: C₁₆H₂₆N₂O₃

SMILES:

O(CCCCCCN(CC)CC)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H26N2O3/c1-3-17(4-2)13-9-5-6-10-14-21-16-12-8-7-11-15(16)18(19)20/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2348 kcal/mol

Physical Properties
Molecular Weight: 294.395 g/mol	logS: -3.58488	SlogP: 3.8758	Reactive groups: 0

Topological Properties
Globularity: 0.0289396	Sterimol/B1: 2.37684	Sterimol/B2: 2.89037	Sterimol/B3: 4.70479
Sterimol/B4: 6.09468	Sterimol/L: 18.4322

Surface and Volume Properties
Accessible surface: 605.983	Positive charged surface: 406.732	Negative charged surface: 199.252	Volume: 304.625
Hydrophobic surface: 483.745	Hydrophilic surface: 122.238

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00733374
CHEMBRIDGE-ZINC02880292