MMsINC Database Search


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MMsINC code: MMs00336982

Type: Neutral
Formula: C₂₁H₁₉N₃O₄

SMILES:

O(CC(OCC)=O)c1cc(ccc1OC)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H19N3O4/c1-3-27-20(25)13-28-19-11-14(8-9-18(19)26-2)10-15(12-22)21-23-16-6-4-5-7-17(16)24-21/h4-11H,3,13H2,1-2H3,(H,23,24)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.718 kcal/mol

Physical Properties
Molecular Weight: 377.4 g/mol	logS: -5.10678	SlogP: 3.57758	Reactive groups: 1

Topological Properties
Globularity: 0.118171	Sterimol/B1: 2.9867	Sterimol/B2: 5.54114	Sterimol/B3: 5.89507
Sterimol/B4: 7.5072	Sterimol/L: 18.4577

Surface and Volume Properties
Accessible surface: 666.424	Positive charged surface: 434.647	Negative charged surface: 231.777	Volume: 355.625
Hydrophobic surface: 486.352	Hydrophilic surface: 180.072

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.