MMsINC Database Search


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MMsINC code: MMs01253181

Type: Neutral
Formula: C₂₂H₂₄N₂O₆

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(OCC(=O)c1[nH]c(C)c(C(OCC)=O)c1C)=O

InChI:

InChI=1/C22H24N2O6/c1-4-29-22(28)19-13(2)20(23-14(19)3)17(25)12-30-21(27)15-7-9-16(10-8-15)24-11-5-6-18(24)26/h7-10,23H,4-6,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3902 kcal/mol

Physical Properties
Molecular Weight: 412.442 g/mol	logS: -3.97343	SlogP: 2.97474	Reactive groups: 0

Topological Properties
Globularity: 0.0155885	Sterimol/B1: 2.14816	Sterimol/B2: 2.61704	Sterimol/B3: 5.04651
Sterimol/B4: 6.62952	Sterimol/L: 23.5176

Surface and Volume Properties
Accessible surface: 726.24	Positive charged surface: 456.474	Negative charged surface: 269.766	Volume: 387.75
Hydrophobic surface: 539.364	Hydrophilic surface: 186.876

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.