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MMsINC code: MMs03045642

Type: Neutral
Formula: C₂₂H₂₂F₃N₃O₂

SMILES:

FC(F)(F)c1ccccc1-n1nc(c2CCCCNc12)-c1ccc(OC)cc1OC

InChI:

InChI=1/C22H22F3N3O2/c1-29-14-10-11-15(19(13-14)30-2)20-16-7-5-6-12-26-21(16)28(27-20)18-9-4-3-8-17(18)22(23,24)25/h3-4,8-11,13,26H,5-7,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=199.747 kcal/mol

Physical Properties
Molecular Weight: 417.431 g/mol	logS: -5.78641	SlogP: 5.63497	Reactive groups: 0

Topological Properties
Globularity: 0.0877333	Sterimol/B1: 2.52237	Sterimol/B2: 5.19304	Sterimol/B3: 6.06699
Sterimol/B4: 6.16886	Sterimol/L: 17.1291

Surface and Volume Properties
Accessible surface: 628.579	Positive charged surface: 417.261	Negative charged surface: 211.318	Volume: 371
Hydrophobic surface: 523.998	Hydrophilic surface: 104.581

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.