MMsINC Database Search


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MMsINC code: MMs00202183

Type: Neutral
Formula: C₂₂H₁₉N₃O₄

SMILES:

O(C)c1ccc(NC(=O)\C(=C/c2c3c(n(c2)CC(OC)=O)cccc3)\C#N)cc1

InChI:

InChI=1/C22H19N3O4/c1-28-18-9-7-17(8-10-18)24-22(27)15(12-23)11-16-13-25(14-21(26)29-2)20-6-4-3-5-19(16)20/h3-11,13H,14H2,1-2H3,(H,24,27)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.272 kcal/mol

Physical Properties
Molecular Weight: 389.411 g/mol	logS: -4.89011	SlogP: 3.63498	Reactive groups: 1

Topological Properties
Globularity: 0.0249668	Sterimol/B1: 3.13813	Sterimol/B2: 3.45866	Sterimol/B3: 5.68209
Sterimol/B4: 6.16495	Sterimol/L: 20.3318

Surface and Volume Properties
Accessible surface: 681.228	Positive charged surface: 424.212	Negative charged surface: 251.821	Volume: 366.875
Hydrophobic surface: 539.662	Hydrophilic surface: 141.566

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.