MMsINC Database Search


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MMsINC code: MMs00248677

Type: Neutral
Formula: C₁₈H₂₂F₃N₃O₂

SMILES:

FC(F)(F)C(=O)N(C(C(=O)NC1CCCCC1)c1ccncc1)C1CC1

InChI:

InChI=1/C18H22F3N3O2/c19-18(20,21)17(26)24(14-6-7-14)15(12-8-10-22-11-9-12)16(25)23-13-4-2-1-3-5-13/h8-11,13-15H,1-7H2,(H,23,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.522 kcal/mol

Physical Properties
Molecular Weight: 369.387 g/mol	logS: -3.44596	SlogP: 3.6403	Reactive groups: 0

Topological Properties
Globularity: 0.168982	Sterimol/B1: 2.46371	Sterimol/B2: 3.74481	Sterimol/B3: 5.99387
Sterimol/B4: 7.88375	Sterimol/L: 14.8003

Surface and Volume Properties
Accessible surface: 575.018	Positive charged surface: 374.912	Negative charged surface: 200.106	Volume: 327.125
Hydrophobic surface: 403.037	Hydrophilic surface: 171.981

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.