MMsINC Database Search


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MMsINC code: MMs00737567

Type: Neutral
Formula: C₁₄H₂₂N₂O₄

SMILES:

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

InChI:

InChI=1/C14H22N2O4/c1-3-15(4-2)9-10-19-11-12-20-14-8-6-5-7-13(14)16(17)18/h5-8H,3-4,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.643 kcal/mol

Physical Properties
Molecular Weight: 282.34 g/mol	logS: -2.92044	SlogP: 2.332	Reactive groups: 0

Topological Properties
Globularity: 0.146259	Sterimol/B1: 2.18921	Sterimol/B2: 3.15905	Sterimol/B3: 5.93158
Sterimol/B4: 5.98379	Sterimol/L: 14.7621

Surface and Volume Properties
Accessible surface: 558.976	Positive charged surface: 378.853	Negative charged surface: 180.123	Volume: 280.375
Hydrophobic surface: 443.084	Hydrophilic surface: 115.892

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00737568
CHEMBRIDGE-ZINC02895221