MMsINC Database Search


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MMsINC code: MMs02090644

Type: Neutral
Formula: C₂₅H₂₆N₂O₄

SMILES:

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

InChI:

InChI=1/C25H26N2O4/c1-5-31-25(30)20-16(4)26-22(21(20)18-9-7-6-8-10-18)23(28)24(29)27-19-13-11-17(12-14-19)15(2)3/h6-15,26H,5H2,1-4H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.379 kcal/mol

Physical Properties
Molecular Weight: 418.493 g/mol	logS: -7.23543	SlogP: 5.11162	Reactive groups: 0

Topological Properties
Globularity: 0.039207	Sterimol/B1: 2.11148	Sterimol/B2: 3.57337	Sterimol/B3: 4.99226
Sterimol/B4: 8.37231	Sterimol/L: 20.9055

Surface and Volume Properties
Accessible surface: 748.254	Positive charged surface: 467.612	Negative charged surface: 280.642	Volume: 414.25
Hydrophobic surface: 568.76	Hydrophilic surface: 179.494

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.