MMsINC Database Search


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MMsINC code: MMs01506249

Type: Neutral
Formula: C₂₀H₂₂N₂O₆

SMILES:

O(C)c1ccc(N2CCN(CC2)C(=O)COC(=O)c2ccc(O)cc2O)cc1

InChI:

InChI=1/C20H22N2O6/c1-27-16-5-2-14(3-6-16)21-8-10-22(11-9-21)19(25)13-28-20(26)17-7-4-15(23)12-18(17)24/h2-7,12,23-24H,8-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.878 kcal/mol

Physical Properties
Molecular Weight: 386.404 g/mol	logS: -3.03026	SlogP: 1.612	Reactive groups: 0

Topological Properties
Globularity: 0.047773	Sterimol/B1: 2.20267	Sterimol/B2: 3.3461	Sterimol/B3: 5.0554
Sterimol/B4: 6.37936	Sterimol/L: 22.0327

Surface and Volume Properties
Accessible surface: 662.504	Positive charged surface: 463.342	Negative charged surface: 199.162	Volume: 355.25
Hydrophobic surface: 479.895	Hydrophilic surface: 182.609

Pharmacophoric Properties
Hydrogen bond donors: 2	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.