MMsINC Database Search


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MMsINC code: MMs01464137

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

o1cccc1Cn1c(C)c(cc1C)C(=O)COc1ccccc1C(=O)N

InChI:

InChI=1/C20H20N2O4/c1-13-10-17(14(2)22(13)11-15-6-5-9-25-15)18(23)12-26-19-8-4-3-7-16(19)20(21)24/h3-10H,11-12H2,1-2H3,(H2,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6773 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.27011	SlogP: 3.37324	Reactive groups: 0

Topological Properties
Globularity: 0.0522037	Sterimol/B1: 2.32864	Sterimol/B2: 2.98613	Sterimol/B3: 4.94143
Sterimol/B4: 7.68427	Sterimol/L: 17.1708

Surface and Volume Properties
Accessible surface: 610.684	Positive charged surface: 351.499	Negative charged surface: 259.186	Volume: 339.125
Hydrophobic surface: 467.207	Hydrophilic surface: 143.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.