MMsINC Database Search


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MMsINC code: MMs02090643

Type: Neutral
Formula: C₂₄H₂₄N₂O₄

SMILES:

O(C(=O)c1c(-c2ccccc2)c([nH]c1C)C(=O)C(=O)Nc1ccc(cc1)CC)CC

InChI:

InChI=1/C24H24N2O4/c1-4-16-11-13-18(14-12-16)26-23(28)22(27)21-20(17-9-7-6-8-10-17)19(15(3)25-21)24(29)30-5-2/h6-14,25H,4-5H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.736 kcal/mol

Physical Properties
Molecular Weight: 404.466 g/mol	logS: -6.72021	SlogP: 4.55059	Reactive groups: 0

Topological Properties
Globularity: 0.0423895	Sterimol/B1: 2.76446	Sterimol/B2: 4.05783	Sterimol/B3: 4.50663
Sterimol/B4: 7.98233	Sterimol/L: 20.5081

Surface and Volume Properties
Accessible surface: 723.611	Positive charged surface: 443.971	Negative charged surface: 279.64	Volume: 396.625
Hydrophobic surface: 560.348	Hydrophilic surface: 163.263

Pharmacophoric Properties
Hydrogen bond donors: 2	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.