MMsINC Database Search


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MMsINC code: MMs00144395

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C)c1ccc(NC(=O)C=2C(=O)N(c3c(cccc3)C=2O)CCC)cc1

InChI:

InChI=1/C20H20N2O4/c1-3-12-22-16-7-5-4-6-15(16)18(23)17(20(22)25)19(24)21-13-8-10-14(26-2)11-9-13/h4-11,23H,3,12H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4177 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.36866	SlogP: 3.3596	Reactive groups: 0

Topological Properties
Globularity: 0.0167007	Sterimol/B1: 2.22024	Sterimol/B2: 2.44911	Sterimol/B3: 3.07609
Sterimol/B4: 9.19128	Sterimol/L: 17.9226

Surface and Volume Properties
Accessible surface: 600.975	Positive charged surface: 388.327	Negative charged surface: 212.648	Volume: 332.125
Hydrophobic surface: 479.004	Hydrophilic surface: 121.971

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.