MMsINC Database Search


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MMsINC code: MMs00846638

Type: Neutral
Formula: C₁₉H₂₄N₂O₄

SMILES:

O(CC)c1ccc(NC(=O)c2c(C)c(n(C)c2C)C(OCC)=O)cc1

InChI:

InChI=1/C19H24N2O4/c1-6-24-15-10-8-14(9-11-15)20-18(22)16-12(3)17(19(23)25-7-2)21(5)13(16)4/h8-11H,6-7H2,1-5H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7609 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -3.40541	SlogP: 3.82884	Reactive groups: 0

Topological Properties
Globularity: 0.0277597	Sterimol/B1: 2.74619	Sterimol/B2: 4.00466	Sterimol/B3: 4.50084
Sterimol/B4: 4.58301	Sterimol/L: 21.2928

Surface and Volume Properties
Accessible surface: 647.178	Positive charged surface: 442.25	Negative charged surface: 204.928	Volume: 343.625
Hydrophobic surface: 518.766	Hydrophilic surface: 128.412

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.