MMsINC Database Search


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MMsINC code: MMs00449124

Type: Neutral
Formula: C₁₉H₂₂N₃O₃+

SMILES:

O1CCN(CC1)C(=O)C[n+]1ccc2c([nH]c3cc(OC)ccc23)c1C

InChI:

InChI=1/C19H21N3O3/c1-13-19-16(15-4-3-14(24-2)11-17(15)20-19)5-6-22(13)12-18(23)21-7-9-25-10-8-21/h3-6,11H,7-10,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.671 kcal/mol

Physical Properties
Molecular Weight: 340.403 g/mol	logS: -2.85477	SlogP: 2.05082	Reactive groups: 0

Topological Properties
Globularity: 0.0484701	Sterimol/B1: 2.21316	Sterimol/B2: 2.4714	Sterimol/B3: 4.80471
Sterimol/B4: 6.37354	Sterimol/L: 19.3312

Surface and Volume Properties
Accessible surface: 589.207	Positive charged surface: 437.086	Negative charged surface: 141.317	Volume: 327.25
Hydrophobic surface: 508.269	Hydrophilic surface: 80.938

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.