MMsINC Database Search


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MMsINC code: MMs01336441

Type: Neutral
Formula: C₂₆H₂₂N₂O₆

SMILES:

O1c2c(C=C(c3nn(cc3C=C(C(OCC)=O)C(OCC)=O)-c3ccccc3)C1=O)cccc2

InChI:

InChI=1/C26H22N2O6/c1-3-32-24(29)21(25(30)33-4-2)15-18-16-28(19-11-6-5-7-12-19)27-23(18)20-14-17-10-8-9-13-22(17)34-26(20)31/h5-16H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.298 kcal/mol

Physical Properties
Molecular Weight: 458.47 g/mol	logS: -6.81505	SlogP: 3.8415	Reactive groups: 0

Topological Properties
Globularity: 0.0679796	Sterimol/B1: 2.20559	Sterimol/B2: 5.62968	Sterimol/B3: 6.46489
Sterimol/B4: 8.98671	Sterimol/L: 17.2945

Surface and Volume Properties
Accessible surface: 738.725	Positive charged surface: 437.37	Negative charged surface: 301.355	Volume: 425
Hydrophobic surface: 588.05	Hydrophilic surface: 150.675

Pharmacophoric Properties
Hydrogen bond donors: 0	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.