MMsINC Database Search


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MMsINC code: MMs02614193

Type: Neutral
Formula: C₂₀H₁₉F₃N₄O₂

SMILES:

FC(F)(F)Oc1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NCCCO)c1)C

InChI:

InChI=1/C20H19F3N4O2/c1-13-26-18(10-19(27-13)25-7-2-8-28)16-9-15(11-24-12-16)14-3-5-17(6-4-14)29-20(21,22)23/h3-6,9-12,28H,2,7-8H2,1H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6334 kcal/mol

Physical Properties
Molecular Weight: 404.392 g/mol	logS: -5.13973	SlogP: 4.62682	Reactive groups: 0

Topological Properties
Globularity: 0.00721361	Sterimol/B1: 2.13243	Sterimol/B2: 2.63678	Sterimol/B3: 2.63952
Sterimol/B4: 9.24318	Sterimol/L: 21.5788

Surface and Volume Properties
Accessible surface: 674.104	Positive charged surface: 386.195	Negative charged surface: 271.697	Volume: 356
Hydrophobic surface: 418.626	Hydrophilic surface: 255.478

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.