MMsINC Database Search


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MMsINC code: MMs02057995

Type: Neutral
Formula: C₂₀H₁₅F₂N₅O₃

SMILES:

Fc1cc(ccc1F)-c1nc(c2NC(=O)N(c2n1)c1ccc(OCC)cc1)C(=O)N

InChI:

InChI=1/C20H15F2N5O3/c1-2-30-12-6-4-11(5-7-12)27-19-16(25-20(27)29)15(17(23)28)24-18(26-19)10-3-8-13(21)14(22)9-10/h3-9H,2H2,1H3,(H2,23,28)(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7883 kcal/mol

Physical Properties
Molecular Weight: 411.368 g/mol	logS: -6.59679	SlogP: 3.603	Reactive groups: 0

Topological Properties
Globularity: 0.00436379	Sterimol/B1: 2.375	Sterimol/B2: 2.37533	Sterimol/B3: 6.16613
Sterimol/B4: 7.48541	Sterimol/L: 16.9524

Surface and Volume Properties
Accessible surface: 626.804	Positive charged surface: 341.898	Negative charged surface: 279.596	Volume: 347.875
Hydrophobic surface: 402.261	Hydrophilic surface: 224.543

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.