MMsINC Database Search


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MMsINC code: MMs02806272

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O1C(C)=C(C(=O)C)C(C(C#N)=C1N)c1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C22H20N2O3/c1-14(25)20-15(2)27-22(24)19(12-23)21(20)17-8-10-18(11-9-17)26-13-16-6-4-3-5-7-16/h3-11,21H,13,24H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.362 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -5.23534	SlogP: 4.20268	Reactive groups: 1

Topological Properties
Globularity: 0.102626	Sterimol/B1: 2.11792	Sterimol/B2: 3.94189	Sterimol/B3: 6.61861
Sterimol/B4: 6.64015	Sterimol/L: 17.0604

Surface and Volume Properties
Accessible surface: 642.317	Positive charged surface: 362.244	Negative charged surface: 280.073	Volume: 352.5
Hydrophobic surface: 486.047	Hydrophilic surface: 156.27

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.