MMsINC Database Search


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MMsINC code: MMs01076674

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O1CCN(CC1)C(=O)c1ccccc1-c1ccccc1C(=O)N1CCOCC1

InChI:

InChI=1/C22H24N2O4/c25-21(23-9-13-27-14-10-23)19-7-3-1-5-17(19)18-6-2-4-8-20(18)22(26)24-11-15-28-16-12-24/h1-8H,9-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.045 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.4745	SlogP: 2.2984	Reactive groups: 0

Topological Properties
Globularity: 0.45689	Sterimol/B1: 2.42466	Sterimol/B2: 3.94151	Sterimol/B3: 6.45039
Sterimol/B4: 9.58791	Sterimol/L: 12.4162

Surface and Volume Properties
Accessible surface: 571.118	Positive charged surface: 419.935	Negative charged surface: 150.623	Volume: 361.625
Hydrophobic surface: 515.784	Hydrophilic surface: 55.334

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.