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MMsINC code: MMs03413924

Type: Neutral
Formula: C₁₅H₂₀N₃O₃+

SMILES:

O(CCCCC)c1ccc(cc1[N+](=O)[O-])C[n+]1cc[nH]c1

InChI:

InChI=1/C15H19N3O3/c1-2-3-4-9-21-15-6-5-13(10-14(15)18(19)20)11-17-8-7-16-12-17/h5-8,10,12H,2-4,9,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9066 kcal/mol

Physical Properties
Molecular Weight: 290.343 g/mol	logS: -4.02665	SlogP: 3.0941	Reactive groups: 0

Topological Properties
Globularity: 0.0517271	Sterimol/B1: 2.98674	Sterimol/B2: 3.73715	Sterimol/B3: 3.9092
Sterimol/B4: 6.95724	Sterimol/L: 17.5498

Surface and Volume Properties
Accessible surface: 559.899	Positive charged surface: 411.103	Negative charged surface: 148.796	Volume: 284.5
Hydrophobic surface: 355.557	Hydrophilic surface: 204.342

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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: no related molecules available.