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MMsINC code: MMs00711211

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

O(CCCN1CCCCC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H20N2O3/c17-16(18)13-5-7-14(8-6-13)19-12-4-11-15-9-2-1-3-10-15/h5-8H,1-4,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7574 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -3.0793	SlogP: 2.8496	Reactive groups: 0

Topological Properties
Globularity: 0.0269047	Sterimol/B1: 2.81233	Sterimol/B2: 2.88238	Sterimol/B3: 3.43741
Sterimol/B4: 4.73462	Sterimol/L: 18.0259

Surface and Volume Properties
Accessible surface: 522.803	Positive charged surface: 342.831	Negative charged surface: 179.972	Volume: 258.375
Hydrophobic surface: 431.686	Hydrophilic surface: 91.117

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

MMs00711212
CHEMBRIDGE-ZINC02494385