MMsINC Database Search


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MMsINC code: MMs01399241

Type: Neutral
Formula: C₂₂H₂₂N₂O₆

SMILES:

O=C1N(CCc2ccccc2)C(=O)c2c1cc(cc2)C(OCC(=O)NCCOC)=O

InChI:

InChI=1/C22H22N2O6/c1-29-12-10-23-19(25)14-30-22(28)16-7-8-17-18(13-16)21(27)24(20(17)26)11-9-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7786 kcal/mol

Physical Properties
Molecular Weight: 410.426 g/mol	logS: -4.46104	SlogP: 1.44467	Reactive groups: 0

Topological Properties
Globularity: 0.00885459	Sterimol/B1: 2.41444	Sterimol/B2: 2.9106	Sterimol/B3: 3.48928
Sterimol/B4: 5.5113	Sterimol/L: 25.827

Surface and Volume Properties
Accessible surface: 737.765	Positive charged surface: 482.57	Negative charged surface: 255.195	Volume: 383
Hydrophobic surface: 563.961	Hydrophilic surface: 173.804

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.