MMsINC Database Search


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MMsINC code: MMs00168899

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(CC(=O)N)c1cc2c(n(c(C)c2C(=O)C)-c2ccc(OC)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.781 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.39763	SlogP: 3.01422	Reactive groups: 0

Topological Properties
Globularity: 0.0407345	Sterimol/B1: 3.08149	Sterimol/B2: 3.52368	Sterimol/B3: 3.8432
Sterimol/B4: 8.51416	Sterimol/L: 17.5339

Surface and Volume Properties
Accessible surface: 611.354	Positive charged surface: 387.662	Negative charged surface: 218.157	Volume: 336
Hydrophobic surface: 441.24	Hydrophilic surface: 170.114

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.