MMsINC Database Search


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MMsINC code: MMs01594503

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(C(=O)c1n(ccc1)C)CC(=O)c1ccc(NC(=O)C(C)(C)C)cc1

InChI:

InChI=1/C19H22N2O4/c1-19(2,3)18(24)20-14-9-7-13(8-10-14)16(22)12-25-17(23)15-6-5-11-21(15)4/h5-11H,12H2,1-4H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2805 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -3.17077	SlogP: 3.4086	Reactive groups: 0

Topological Properties
Globularity: 0.0181876	Sterimol/B1: 2.54382	Sterimol/B2: 2.76632	Sterimol/B3: 4.20122
Sterimol/B4: 6.12575	Sterimol/L: 20.1936

Surface and Volume Properties
Accessible surface: 632.765	Positive charged surface: 389.996	Negative charged surface: 242.769	Volume: 336.25
Hydrophobic surface: 458.865	Hydrophilic surface: 173.9

Pharmacophoric Properties
Hydrogen bond donors: 1	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.