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MMsINC code: MMs00739120

Type: Neutral
Formula: C₁₄H₂₂N₂O₄

SMILES:

O(CCCCCCNCCO)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H22N2O4/c17-11-10-15-9-5-1-2-6-12-20-14-8-4-3-7-13(14)16(18)19/h3-4,7-8,15,17H,1-2,5-6,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6535 kcal/mol

Physical Properties
Molecular Weight: 282.34 g/mol	logS: -2.59697	SlogP: 2.1159	Reactive groups: 0

Topological Properties
Globularity: 0.0141092	Sterimol/B1: 2.44186	Sterimol/B2: 2.88173	Sterimol/B3: 3.31485
Sterimol/B4: 5.95852	Sterimol/L: 19.5638

Surface and Volume Properties
Accessible surface: 583.352	Positive charged surface: 401.765	Negative charged surface: 181.587	Volume: 275
Hydrophobic surface: 436.997	Hydrophilic surface: 146.355

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00739121
CHEMBRIDGE-ZINC02901452