MMsINC Database Search


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MMsINC code: MMs01302176

Type: Neutral
Formula: C₂₀H₁₇N₂O₃+

SMILES:

O1CCOc2c1cc(cc2)C(=O)C[n+]1ccccc1-c1ncccc1

InChI:

InChI=1/C20H17N2O3/c23-18(15-7-8-19-20(13-15)25-12-11-24-19)14-22-10-4-2-6-17(22)16-5-1-3-9-21-16/h1-10,13H,11-12,14H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.539 kcal/mol

Physical Properties
Molecular Weight: 333.367 g/mol	logS: -3.45105	SlogP: 2.9566	Reactive groups: 0

Topological Properties
Globularity: 0.0755614	Sterimol/B1: 2.64932	Sterimol/B2: 3.45763	Sterimol/B3: 4.32207
Sterimol/B4: 8.81776	Sterimol/L: 16.0388

Surface and Volume Properties
Accessible surface: 559.099	Positive charged surface: 378.471	Negative charged surface: 180.628	Volume: 316.875
Hydrophobic surface: 492.975	Hydrophilic surface: 66.124

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.