MMsINC Database Search


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MMsINC code: MMs00986408

Type: Neutral
Formula: C₂₂H₂₄N₂O₆

SMILES:

O(C)c1c(OC)cc(NC(=O)COC2=CC(=O)N(c3c2cccc3)CC)cc1OC

InChI:

InChI=1/C22H24N2O6/c1-5-24-16-9-7-6-8-15(16)17(12-21(24)26)30-13-20(25)23-14-10-18(27-2)22(29-4)19(11-14)28-3/h6-12H,5,13H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.815 kcal/mol

Physical Properties
Molecular Weight: 412.442 g/mol	logS: -4.67039	SlogP: 3.0751	Reactive groups: 0

Topological Properties
Globularity: 0.0225471	Sterimol/B1: 2.65717	Sterimol/B2: 3.57876	Sterimol/B3: 3.62261
Sterimol/B4: 7.72117	Sterimol/L: 20.3627

Surface and Volume Properties
Accessible surface: 704.892	Positive charged surface: 525.341	Negative charged surface: 179.551	Volume: 388.25
Hydrophobic surface: 582.298	Hydrophilic surface: 122.594

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.