MMsINC Database Search


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MMsINC code: MMs01479979

Type: Neutral
Formula: C₁₉H₂₄N₂O₄

SMILES:

o1cccc1CNC(=O)C(NC(=O)c1ccc(OCC)cc1)C(C)C

InChI:

InChI=1/C19H24N2O4/c1-4-24-15-9-7-14(8-10-15)18(22)21-17(13(2)3)19(23)20-12-16-6-5-11-25-16/h5-11,13,17H,4,12H2,1-3H3,(H,20,23)(H,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1602 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -4.33139	SlogP: 3.0155	Reactive groups: 0

Topological Properties
Globularity: 0.0577447	Sterimol/B1: 2.56299	Sterimol/B2: 3.9221	Sterimol/B3: 4.09154
Sterimol/B4: 7.00311	Sterimol/L: 20.5869

Surface and Volume Properties
Accessible surface: 641.77	Positive charged surface: 392.716	Negative charged surface: 249.053	Volume: 341.125
Hydrophobic surface: 497.315	Hydrophilic surface: 144.455

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.