MMsINC Database Search


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MMsINC code: MMs00762554

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O=C1N(CCc2c3c([nH]c2C(OCC)=O)c(ccc3)C)C(=O)c2c1cccc2

InChI:

InChI=1/C22H20N2O4/c1-3-28-22(27)19-15(14-10-6-7-13(2)18(14)23-19)11-12-24-20(25)16-8-4-5-9-17(16)21(24)26/h4-10,23H,3,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4982 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.07633	SlogP: 3.49169	Reactive groups: 0

Topological Properties
Globularity: 0.0190435	Sterimol/B1: 2.52323	Sterimol/B2: 2.72535	Sterimol/B3: 2.78795
Sterimol/B4: 11.7531	Sterimol/L: 17.3012

Surface and Volume Properties
Accessible surface: 646.172	Positive charged surface: 397.475	Negative charged surface: 244.117	Volume: 354.875
Hydrophobic surface: 514.665	Hydrophilic surface: 131.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.