MMsINC Database Search


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MMsINC code: MMs00729618

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)C(=O)COc1ccccc1

InChI:

InChI=1/C22H22N2O4/c25-21(16-28-17-6-2-1-3-7-17)19-14-24(20-9-5-4-8-18(19)20)15-22(26)23-10-12-27-13-11-23/h1-9,14H,10-13,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.783 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -4.07648	SlogP: 3.0282	Reactive groups: 0

Topological Properties
Globularity: 0.0481693	Sterimol/B1: 2.60227	Sterimol/B2: 3.34951	Sterimol/B3: 3.87991
Sterimol/B4: 10.3068	Sterimol/L: 17.3127

Surface and Volume Properties
Accessible surface: 662.621	Positive charged surface: 420.885	Negative charged surface: 235.907	Volume: 363.5
Hydrophobic surface: 575.907	Hydrophilic surface: 86.714

Pharmacophoric Properties
Hydrogen bond donors: 0	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.