MMsINC Database Search


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MMsINC code: MMs00433409

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(CCCOc1ccc(cc1)/C(=N/O)/C)c1ccc(cc1)/C(=N/O)/C

InChI:

InChI=1/C19H22N2O4/c1-14(20-22)16-4-8-18(9-5-16)24-12-3-13-25-19-10-6-17(7-11-19)15(2)21-23/h4-11,22-23H,3,12-13H2,1-2H3/b20-14-,21-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.303 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -3.73673	SlogP: 3.9309	Reactive groups: 0

Topological Properties
Globularity: 0.0133476	Sterimol/B1: 2.21882	Sterimol/B2: 3.61319	Sterimol/B3: 4.45524
Sterimol/B4: 4.86521	Sterimol/L: 21.383

Surface and Volume Properties
Accessible surface: 654.899	Positive charged surface: 422.556	Negative charged surface: 232.342	Volume: 335.25
Hydrophobic surface: 494.455	Hydrophilic surface: 160.444

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.