MMsINC Database Search


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MMsINC code: MMs00083048

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

o1nc(-c2ccccc2)c(C(=O)N2CCC(CC2)C(OCC)=O)c1C

InChI:

InChI=1/C19H22N2O4/c1-3-24-19(23)15-9-11-21(12-10-15)18(22)16-13(2)25-20-17(16)14-7-5-4-6-8-14/h4-8,15H,3,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6486 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -3.82418	SlogP: 3.06532	Reactive groups: 0

Topological Properties
Globularity: 0.152061	Sterimol/B1: 2.52751	Sterimol/B2: 4.02465	Sterimol/B3: 6.21473
Sterimol/B4: 7.05226	Sterimol/L: 16.3944

Surface and Volume Properties
Accessible surface: 600.246	Positive charged surface: 377.874	Negative charged surface: 222.372	Volume: 330.875
Hydrophobic surface: 498.466	Hydrophilic surface: 101.78

Pharmacophoric Properties
Hydrogen bond donors: 0	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.