MMsINC Database Search


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MMsINC code: MMs00691619

Type: Neutral
Formula: C₂₁H₂₆N₂O₅

SMILES:

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

InChI:

InChI=1/C21H26N2O5/c1-5-8-16-19(21(24)27-7-3)18(14(12-22)20(23)28-16)13-9-10-15(25-4)17(11-13)26-6-2/h9-11,18H,5-8,23H2,1-4H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1904 kcal/mol

Physical Properties
Molecular Weight: 386.448 g/mol	logS: -4.95869	SlogP: 3.51888	Reactive groups: 0

Topological Properties
Globularity: 0.306562	Sterimol/B1: 2.43984	Sterimol/B2: 3.81818	Sterimol/B3: 7.96908
Sterimol/B4: 8.83962	Sterimol/L: 14.8146

Surface and Volume Properties
Accessible surface: 693.223	Positive charged surface: 493.241	Negative charged surface: 199.982	Volume: 376.125
Hydrophobic surface: 468.533	Hydrophilic surface: 224.69

Pharmacophoric Properties
Hydrogen bond donors: 1	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.