MMsINC Database Search


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MMsINC code: MMs00861622

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

o1c(ncc1COC(=O)C(NC(=O)c1ccccc1)C)-c1ccccc1

InChI:

InChI=1/C20H18N2O4/c1-14(22-18(23)15-8-4-2-5-9-15)20(24)25-13-17-12-21-19(26-17)16-10-6-3-7-11-16/h2-12,14H,13H2,1H3,(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6804 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -5.6874	SlogP: 3.4697	Reactive groups: 0

Topological Properties
Globularity: 0.0399622	Sterimol/B1: 2.40355	Sterimol/B2: 3.1655	Sterimol/B3: 4.71298
Sterimol/B4: 6.24825	Sterimol/L: 21.5215

Surface and Volume Properties
Accessible surface: 648.878	Positive charged surface: 384.439	Negative charged surface: 264.439	Volume: 336.125
Hydrophobic surface: 523.643	Hydrophilic surface: 125.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.