MMsINC Database Search


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MMsINC code: MMs01112406

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(Cc1ccccc1)c1ccc(cc1OCC)\C=N\NC(OCC)=O

InChI:

InChI=1/C19H22N2O4/c1-3-23-18-12-16(13-20-21-19(22)24-4-2)10-11-17(18)25-14-15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3,(H,21,22)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.061 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -4.37015	SlogP: 4.0107	Reactive groups: 0

Topological Properties
Globularity: 0.0316993	Sterimol/B1: 2.54974	Sterimol/B2: 3.61568	Sterimol/B3: 3.62191
Sterimol/B4: 9.94923	Sterimol/L: 18.4908

Surface and Volume Properties
Accessible surface: 676.584	Positive charged surface: 451.683	Negative charged surface: 224.902	Volume: 338
Hydrophobic surface: 517.151	Hydrophilic surface: 159.433

Pharmacophoric Properties
Hydrogen bond donors: 1	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.