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MMsINC code: MMs00774476

Type: Neutral
Formula: C₂₂H₂₈N₂O₆

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)NCCCCNC(=O)c1cc(OC)cc(OC)c1

InChI:

InChI=1/C22H28N2O6/c1-27-17-9-15(10-18(13-17)28-2)21(25)23-7-5-6-8-24-22(26)16-11-19(29-3)14-20(12-16)30-4/h9-14H,5-8H2,1-4H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3292 kcal/mol

Physical Properties
Molecular Weight: 416.474 g/mol	logS: -4.07654	SlogP: 2.661	Reactive groups: 0

Topological Properties
Globularity: 0.00459004	Sterimol/B1: 2.37646	Sterimol/B2: 2.37648	Sterimol/B3: 3.80936
Sterimol/B4: 6.90142	Sterimol/L: 24.8628

Surface and Volume Properties
Accessible surface: 767.722	Positive charged surface: 588.319	Negative charged surface: 179.402	Volume: 401
Hydrophobic surface: 639.642	Hydrophilic surface: 128.08

Pharmacophoric Properties
Hydrogen bond donors: 2	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.