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MMsINC code: MMs00733549

Type: Neutral
Formula: C₁₄H₂₀N₂O₄

SMILES:

O1CCN(CC1)CCCCOc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H20N2O4/c17-16(18)13-5-1-2-6-14(13)20-10-4-3-7-15-8-11-19-12-9-15/h1-2,5-6H,3-4,7-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6832 kcal/mol

Physical Properties
Molecular Weight: 280.324 g/mol	logS: -2.8184	SlogP: 2.086	Reactive groups: 0

Topological Properties
Globularity: 0.0279248	Sterimol/B1: 2.88725	Sterimol/B2: 3.23116	Sterimol/B3: 3.44594
Sterimol/B4: 5.90792	Sterimol/L: 16.9273

Surface and Volume Properties
Accessible surface: 537.222	Positive charged surface: 373.625	Negative charged surface: 163.597	Volume: 267
Hydrophobic surface: 444.193	Hydrophilic surface: 93.029

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

MMs00733550
CHEMBRIDGE-ZINC02880513