MMsINC Database Search


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MMsINC code: MMs01457747

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O=C1N(Cc2ccc(cc2)C(OC)=O)C(=O)NC1(CC)c1ccccc1

InChI:

InChI=1/C20H20N2O4/c1-3-20(16-7-5-4-6-8-16)18(24)22(19(25)21-20)13-14-9-11-15(12-10-14)17(23)26-2/h4-12H,3,13H2,1-2H3,(H,21,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5388 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.481	SlogP: 3.4084	Reactive groups: 0

Topological Properties
Globularity: 0.107087	Sterimol/B1: 3.16444	Sterimol/B2: 3.35332	Sterimol/B3: 4.2112
Sterimol/B4: 8.44239	Sterimol/L: 16.0857

Surface and Volume Properties
Accessible surface: 597.644	Positive charged surface: 374.136	Negative charged surface: 223.508	Volume: 334.375
Hydrophobic surface: 460.347	Hydrophilic surface: 137.297

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.