MMsINC Database Search


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MMsINC code: MMs00248699

Type: Neutral
Formula: C₁₉H₂₆F₃N₃O₂

SMILES:

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

InChI:

InChI=1/C19H26F3N3O2/c1-3-13(2)25(18(27)19(20,21)22)16(14-9-11-23-12-10-14)17(26)24-15-7-5-4-6-8-15/h9-13,15-16H,3-8H2,1-2H3,(H,24,26)/t13-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.613 kcal/mol

Physical Properties
Molecular Weight: 385.43 g/mol	logS: -3.74977	SlogP: 4.2764	Reactive groups: 0

Topological Properties
Globularity: 0.234007	Sterimol/B1: 2.93708	Sterimol/B2: 5.18666	Sterimol/B3: 6.18062
Sterimol/B4: 6.71296	Sterimol/L: 13.9613

Surface and Volume Properties
Accessible surface: 583.307	Positive charged surface: 390.324	Negative charged surface: 192.983	Volume: 349.375
Hydrophobic surface: 414.647	Hydrophilic surface: 168.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.