MMsINC Database Search


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MMsINC code: MMs01457614

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C(=O)c1cc(NC(=O)C)ccc1)CC(=O)Nc1ccccc1C(C)C

InChI:

InChI=1/C20H22N2O4/c1-13(2)17-9-4-5-10-18(17)22-19(24)12-26-20(25)15-7-6-8-16(11-15)21-14(3)23/h4-11,13H,12H2,1-3H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.886 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -5.1634	SlogP: 3.5639	Reactive groups: 0

Topological Properties
Globularity: 0.0219956	Sterimol/B1: 2.4827	Sterimol/B2: 2.56775	Sterimol/B3: 4.67853
Sterimol/B4: 7.416	Sterimol/L: 19.2361

Surface and Volume Properties
Accessible surface: 652.957	Positive charged surface: 398.843	Negative charged surface: 254.115	Volume: 345.375
Hydrophobic surface: 490.029	Hydrophilic surface: 162.928

Pharmacophoric Properties
Hydrogen bond donors: 2	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.