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MMsINC code: MMs01989720

Type: Neutral
Formula: C₂₄H₂₂N₂O₅

SMILES:

O(CC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)C(O)=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C24H22N2O5/c27-22(16-31-21-10-9-17-3-1-2-4-20(17)15-21)25-11-13-26(14-12-25)23(28)18-5-7-19(8-6-18)24(29)30/h1-10,15H,11-14,16H2,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.98 kcal/mol

Physical Properties
Molecular Weight: 418.449 g/mol	logS: -5.33244	SlogP: 2.9014	Reactive groups: 0

Topological Properties
Globularity: 0.0221815	Sterimol/B1: 3.137	Sterimol/B2: 3.2249	Sterimol/B3: 4.45743
Sterimol/B4: 7.97302	Sterimol/L: 20.4537

Surface and Volume Properties
Accessible surface: 695.393	Positive charged surface: 412.481	Negative charged surface: 272.671	Volume: 388.625
Hydrophobic surface: 523.883	Hydrophilic surface: 171.51

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

MMs01989721
IFLAB-ZINC02456488