MMsINC Database Search


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MMsINC code: MMs03425453

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O(CC)c1cc(ccc1OCC)CC(=O)NNC(=O)c1cc(ccc1)C

InChI:

InChI=1/C20H24N2O4/c1-4-25-17-10-9-15(12-18(17)26-5-2)13-19(23)21-22-20(24)16-8-6-7-14(3)11-16/h6-12H,4-5,13H2,1-3H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.801 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -4.87397	SlogP: 2.79609	Reactive groups: 0

Topological Properties
Globularity: 0.0681459	Sterimol/B1: 2.50666	Sterimol/B2: 3.47559	Sterimol/B3: 5.66181
Sterimol/B4: 8.6917	Sterimol/L: 20.7036

Surface and Volume Properties
Accessible surface: 686.355	Positive charged surface: 452.666	Negative charged surface: 233.689	Volume: 352.875
Hydrophobic surface: 532.102	Hydrophilic surface: 154.253

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: no related molecules available.