MMsINC Database Search


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MMsINC code: MMs02007957

Type: Neutral
Formula: C₂₀H₁₈F₂N₂O₄

SMILES:

Fc1cc(ccc1F)C(=O)NCCC1=Cc2c(NC1=O)c(OC)ccc2OC

InChI:

InChI=1/C20H18F2N2O4/c1-27-16-5-6-17(28-2)18-13(16)9-12(20(26)24-18)7-8-23-19(25)11-3-4-14(21)15(22)10-11/h3-6,9-10H,7-8H2,1-2H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8082 kcal/mol

Physical Properties
Molecular Weight: 388.37 g/mol	logS: -4.73789	SlogP: 3.1376	Reactive groups: 0

Topological Properties
Globularity: 0.0416924	Sterimol/B1: 2.44489	Sterimol/B2: 3.87439	Sterimol/B3: 4.0079
Sterimol/B4: 8.87551	Sterimol/L: 19.5606

Surface and Volume Properties
Accessible surface: 644.133	Positive charged surface: 411.914	Negative charged surface: 232.219	Volume: 340.75
Hydrophobic surface: 530.731	Hydrophilic surface: 113.402

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.