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MMsINC code: MMs00787998

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O=C1N(CC(O)=O)C(=O)c2c1cc(NC(=O)c1ccc(cc1)C(C)(C)C)cc2

InChI:

InChI=1/C21H20N2O5/c1-21(2,3)13-6-4-12(5-7-13)18(26)22-14-8-9-15-16(10-14)20(28)23(19(15)27)11-17(24)25/h4-10H,11H2,1-3H3,(H,22,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9233 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -5.92014	SlogP: 2.917	Reactive groups: 0

Topological Properties
Globularity: 0.0258764	Sterimol/B1: 2.45503	Sterimol/B2: 2.52442	Sterimol/B3: 4.61232
Sterimol/B4: 6.24782	Sterimol/L: 20.0063

Surface and Volume Properties
Accessible surface: 640.954	Positive charged surface: 366.402	Negative charged surface: 274.552	Volume: 351.125
Hydrophobic surface: 372.293	Hydrophilic surface: 268.661

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00787999
CHEMBRIDGE-ZINC04808848