MMsINC Database Search


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MMsINC code: MMs01078868

Type: Neutral
Formula: C₂₀H₂₄N₂O₅

SMILES:

O(CCOCCOc1ccc(NC(=O)C)cc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H24N2O5/c1-15(23)21-17-3-7-19(8-4-17)26-13-11-25-12-14-27-20-9-5-18(6-10-20)22-16(2)24/h3-10H,11-14H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.751 kcal/mol

Physical Properties
Molecular Weight: 372.421 g/mol	logS: -3.84152	SlogP: 3.0778	Reactive groups: 0

Topological Properties
Globularity: 0.0439832	Sterimol/B1: 2.31228	Sterimol/B2: 3.49858	Sterimol/B3: 4.0587
Sterimol/B4: 8.46041	Sterimol/L: 22.6119

Surface and Volume Properties
Accessible surface: 711.9	Positive charged surface: 476.09	Negative charged surface: 235.811	Volume: 358.625
Hydrophobic surface: 594.271	Hydrophilic surface: 117.629

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.