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MMsINC code: MMs01426143

Type: Tautomer
Formula: C₂₀H₂₂N₂O₃

SMILES:

O=C(\C(=C(\O)/Nc1ccccc1)\CC(=O)NC(C)C)c1ccccc1

InChI:

InChI=1/C20H22N2O3/c1-14(2)21-18(23)13-17(19(24)15-9-5-3-6-10-15)20(25)22-16-11-7-4-8-12-16/h3-12,14,22,25H,13H2,1-2H3,(H,21,23)/b20-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0534 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.23495	SlogP: 3.6657	Reactive groups: 1

Topological Properties
Globularity: 0.143285	Sterimol/B1: 3.05227	Sterimol/B2: 5.26255	Sterimol/B3: 6.7072
Sterimol/B4: 7.86855	Sterimol/L: 14.7405

Surface and Volume Properties
Accessible surface: 621.349	Positive charged surface: 371.051	Negative charged surface: 250.298	Volume: 337.625
Hydrophobic surface: 483.257	Hydrophilic surface: 138.092

Pharmacophoric Properties
Hydrogen bond donors: 4	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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Parent related molecule:

MMs01426141
ENAMINE-ZINC03411529