MMsINC Database Search


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MMsINC code: MMs00099512

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(CC)c1cc(NC(=O)C)c(OCC)cc1NC(=O)c1ccccc1

InChI:

InChI=1/C19H22N2O4/c1-4-24-17-12-16(21-19(23)14-9-7-6-8-10-14)18(25-5-2)11-15(17)20-13(3)22/h6-12H,4-5H2,1-3H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.125 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -4.3195	SlogP: 3.6947	Reactive groups: 0

Topological Properties
Globularity: 0.026188	Sterimol/B1: 2.34335	Sterimol/B2: 2.39011	Sterimol/B3: 3.32861
Sterimol/B4: 12.1576	Sterimol/L: 17.3168

Surface and Volume Properties
Accessible surface: 642.539	Positive charged surface: 427.027	Negative charged surface: 215.513	Volume: 334.875
Hydrophobic surface: 517.129	Hydrophilic surface: 125.41

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.