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MMsINC code: MMs01706481

Type: Neutral
Formula: C₁₅H₂₂N₃O₃+

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C[NH+](C)C1CCCCC1

InChI:

InChI=1/C15H21N3O3/c1-17(13-5-3-2-4-6-13)11-15(19)16-12-7-9-14(10-8-12)18(20)21/h7-10,13H,2-6,11H2,1H3,(H,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.314 kcal/mol

Physical Properties
Molecular Weight: 292.359 g/mol	logS: -3.72184	SlogP: 1.3807	Reactive groups: 0

Topological Properties
Globularity: 0.0805195	Sterimol/B1: 2.18515	Sterimol/B2: 3.02197	Sterimol/B3: 4.3332
Sterimol/B4: 7.27339	Sterimol/L: 16.7685

Surface and Volume Properties
Accessible surface: 541.376	Positive charged surface: 356.607	Negative charged surface: 184.769	Volume: 287.25
Hydrophobic surface: 400.777	Hydrophilic surface: 140.599

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

MMs01706482
ENAMINE-ZINC06851676