MMsINC Database Search


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MMsINC code: MMs00158827

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O=C1C(C(=O)c2ccc(cc2)C)C(N(CC(O)C)C1=O)c1cccnc1

InChI:

InChI=1/C20H20N2O4/c1-12-5-7-14(8-6-12)18(24)16-17(15-4-3-9-21-10-15)22(11-13(2)23)20(26)19(16)25/h3-10,13,16-17,23H,11H2,1-2H3/t13-,16+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7393 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -3.10139	SlogP: 1.81782	Reactive groups: 0

Topological Properties
Globularity: 0.104085	Sterimol/B1: 3.56379	Sterimol/B2: 4.27183	Sterimol/B3: 4.46382
Sterimol/B4: 7.0749	Sterimol/L: 16.2811

Surface and Volume Properties
Accessible surface: 599.926	Positive charged surface: 351.704	Negative charged surface: 248.222	Volume: 334.5
Hydrophobic surface: 437.109	Hydrophilic surface: 162.817

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00158829 ASINEX-ZINC00778972	MMs00158830 ASINEX-ZINC00778972	MMs00158828 ASINEX-ZINC00778972
MMs00158831 ASINEX-ZINC00778972