MMsINC Database Search


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MMsINC code: MMs01832432

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

O=C1N(COC(=O)CCCCCNC(=O)c2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C22H22N2O5/c25-19(13-5-2-8-14-23-20(26)16-9-3-1-4-10-16)29-15-24-21(27)17-11-6-7-12-18(17)22(24)28/h1,3-4,6-7,9-12H,2,5,8,13-15H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6179 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -4.4761	SlogP: 2.7737	Reactive groups: 1

Topological Properties
Globularity: 0.0305368	Sterimol/B1: 2.98066	Sterimol/B2: 4.07718	Sterimol/B3: 4.18259
Sterimol/B4: 6.61442	Sterimol/L: 21.8827

Surface and Volume Properties
Accessible surface: 702.111	Positive charged surface: 430.492	Negative charged surface: 271.619	Volume: 372.75
Hydrophobic surface: 550.315	Hydrophilic surface: 151.796

Pharmacophoric Properties
Hydrogen bond donors: 1	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.