MMsINC Database Search


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MMsINC code: MMs01365673

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O(C(=O)CCCc1c2c([nH]c1)cccc2)CC(=O)Nc1ccccc1C(=O)C

InChI:

InChI=1/C22H22N2O4/c1-15(25)17-8-2-5-11-20(17)24-21(26)14-28-22(27)12-6-7-16-13-23-19-10-4-3-9-18(16)19/h2-5,8-11,13,23H,6-7,12,14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9573 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -4.51037	SlogP: 3.87507	Reactive groups: 1

Topological Properties
Globularity: 0.0382437	Sterimol/B1: 2.24698	Sterimol/B2: 3.42296	Sterimol/B3: 4.76844
Sterimol/B4: 7.41059	Sterimol/L: 20.9739

Surface and Volume Properties
Accessible surface: 691.555	Positive charged surface: 416.416	Negative charged surface: 270.422	Volume: 364.25
Hydrophobic surface: 534.512	Hydrophilic surface: 157.043

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.