MMsINC Database Search


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MMsINC code: MMs01246356

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

O=C1N(CC(OCC(=O)Nc2cccc(C)c2C)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C20H18N2O5/c1-12-6-5-9-16(13(12)2)21-17(23)11-27-18(24)10-22-19(25)14-7-3-4-8-15(14)20(22)26/h3-9H,10-11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9309 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -4.97372	SlogP: 2.08134	Reactive groups: 1

Topological Properties
Globularity: 0.0271301	Sterimol/B1: 3.09606	Sterimol/B2: 3.81064	Sterimol/B3: 4.08804
Sterimol/B4: 5.68111	Sterimol/L: 20.721

Surface and Volume Properties
Accessible surface: 636.544	Positive charged surface: 366.608	Negative charged surface: 269.935	Volume: 336.25
Hydrophobic surface: 477.518	Hydrophilic surface: 159.026

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.