MMsINC Database Search


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MMsINC code: MMs01112300

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O(CCOCCOc1ccc(cc1)C)c1ccccc1\C=N/NC(=O)C

InChI:

InChI=1/C20H24N2O4/c1-16-7-9-19(10-8-16)25-13-11-24-12-14-26-20-6-4-3-5-18(20)15-21-22-17(2)23/h3-10,15H,11-14H2,1-2H3,(H,22,23)/b21-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.286 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -4.28927	SlogP: 2.93942	Reactive groups: 0

Topological Properties
Globularity: 0.0935473	Sterimol/B1: 3.60422	Sterimol/B2: 3.83948	Sterimol/B3: 4.84626
Sterimol/B4: 8.8231	Sterimol/L: 17.4482

Surface and Volume Properties
Accessible surface: 695.68	Positive charged surface: 465.981	Negative charged surface: 229.699	Volume: 353.25
Hydrophobic surface: 597.917	Hydrophilic surface: 97.763

Pharmacophoric Properties
Hydrogen bond donors: 1	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.