MMsINC Database Search


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MMsINC code: MMs01447659

Type: Neutral
Formula: C₂₂H₂₈N₂O₆

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NCC(=O)N(Cc1ccc(OCC)cc1)C

InChI:

InChI=1/C22H28N2O6/c1-6-30-17-9-7-15(8-10-17)14-24(2)20(25)13-23-22(26)16-11-18(27-3)21(29-5)19(12-16)28-4/h7-12H,6,13-14H2,1-5H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.982 kcal/mol

Physical Properties
Molecular Weight: 416.474 g/mol	logS: -3.89422	SlogP: 2.7659	Reactive groups: 0

Topological Properties
Globularity: 0.0850292	Sterimol/B1: 2.39792	Sterimol/B2: 3.33033	Sterimol/B3: 6.90504
Sterimol/B4: 7.71296	Sterimol/L: 20.9073

Surface and Volume Properties
Accessible surface: 747.533	Positive charged surface: 579.881	Negative charged surface: 167.651	Volume: 406.25
Hydrophobic surface: 618.934	Hydrophilic surface: 128.599

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.