MMsINC Database Search


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MMsINC code: MMs00691452

Type: Neutral
Formula: C₁₉H₂₂N₂O₅

SMILES:

O1C(CCC)=C(C(OCC)=O)C(C(C#N)=C1N)c1cc(OC)c(O)cc1

InChI:

InChI=1/C19H22N2O5/c1-4-6-14-17(19(23)25-5-2)16(12(10-20)18(21)26-14)11-7-8-13(22)15(9-11)24-3/h7-9,16,22H,4-6,21H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5405 kcal/mol

Physical Properties
Molecular Weight: 358.394 g/mol	logS: -4.21915	SlogP: 2.82578	Reactive groups: 0

Topological Properties
Globularity: 0.18382	Sterimol/B1: 3.65656	Sterimol/B2: 4.87396	Sterimol/B3: 6.31366
Sterimol/B4: 6.84848	Sterimol/L: 14.8956

Surface and Volume Properties
Accessible surface: 618.064	Positive charged surface: 420.851	Negative charged surface: 197.213	Volume: 338.5
Hydrophobic surface: 373.082	Hydrophilic surface: 244.982

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.