MMsINC Database Search


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MMsINC code: MMs02587825

Type: Neutral
Formula: C₁₉H₁₉N₃O₄

SMILES:

O=C1N(CCCC)C(=O)/C(=C/Nc2ccccc2C(O)=O)/C(C)=C1C#N

InChI:

InChI=1/C19H19N3O4/c1-3-4-9-22-17(23)14(10-20)12(2)15(18(22)24)11-21-16-8-6-5-7-13(16)19(25)26/h5-8,11,21H,3-4,9H2,1-2H3,(H,25,26)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.868 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -4.30301	SlogP: 2.68958	Reactive groups: 0

Topological Properties
Globularity: 0.0459114	Sterimol/B1: 2.08514	Sterimol/B2: 3.40447	Sterimol/B3: 4.36306
Sterimol/B4: 10.0783	Sterimol/L: 15.765

Surface and Volume Properties
Accessible surface: 609.179	Positive charged surface: 365.39	Negative charged surface: 243.789	Volume: 327.75
Hydrophobic surface: 390.221	Hydrophilic surface: 218.958

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02587826
OTAVA-ZINC05021822