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MMsINC code: MMs00994228

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

o1c2c(c(C(=O)Nc3ccc(cc3)C)c1C)c(CN1CCOCC1)c(O)cc2

InChI:

InChI=1/C22H24N2O4/c1-14-3-5-16(6-4-14)23-22(26)20-15(2)28-19-8-7-18(25)17(21(19)20)13-24-9-11-27-12-10-24/h3-8,25H,9-13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.904 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -5.38849	SlogP: 4.10614	Reactive groups: 0

Topological Properties
Globularity: 0.151434	Sterimol/B1: 3.75302	Sterimol/B2: 4.16637	Sterimol/B3: 5.21579
Sterimol/B4: 7.16677	Sterimol/L: 15.7995

Surface and Volume Properties
Accessible surface: 626.147	Positive charged surface: 418.342	Negative charged surface: 203.867	Volume: 363.5
Hydrophobic surface: 541.506	Hydrophilic surface: 84.641

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00994229
CHEMDIV-ZINC05182669