MMsINC Database Search


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MMsINC code: MMs03549391

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O(CC(=O)c1cc(n(c1C)-c1ccccc1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H18N2O4/c1-14-12-19(15(2)21(14)16-6-4-3-5-7-16)20(23)13-26-18-10-8-17(9-11-18)22(24)25/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.859 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -5.11261	SlogP: 4.26404	Reactive groups: 0

Topological Properties
Globularity: 0.0229198	Sterimol/B1: 2.13917	Sterimol/B2: 3.04451	Sterimol/B3: 3.60217
Sterimol/B4: 7.00371	Sterimol/L: 20.4797

Surface and Volume Properties
Accessible surface: 614.5	Positive charged surface: 310.411	Negative charged surface: 304.089	Volume: 331.25
Hydrophobic surface: 487.753	Hydrophilic surface: 126.747

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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.