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MMsINC code: MMs00811152

Type: Ionized
Formula: C₁₄H₂₁N₂O₃+

SMILES:

O(CC[NH+]1CC(CCC1)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H20N2O3/c1-12-5-4-8-15(11-12)9-10-19-14-7-3-2-6-13(14)16(17)18/h2-3,6-7,12H,4-5,8-11H2,1H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7397 kcal/mol

Physical Properties
Molecular Weight: 265.333 g/mol	logS: -3.05491	SlogP: 1.2884	Reactive groups: 0

Topological Properties
Globularity: 0.201339	Sterimol/B1: 2.14702	Sterimol/B2: 2.43476	Sterimol/B3: 6.2156
Sterimol/B4: 6.47346	Sterimol/L: 12.8415

Surface and Volume Properties
Accessible surface: 487.233	Positive charged surface: 337.862	Negative charged surface: 149.371	Volume: 262.75
Hydrophobic surface: 399.332	Hydrophilic surface: 87.901

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs00811151
CHEMBRIDGE-ZINC04914177