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MMsINC code: MMs00248680

Type: Neutral
Formula: C₁₈H₂₂F₃N₃O₂

SMILES:

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

InChI:

InChI=1/C18H22F3N3O2/c1-2-12-24(17(26)18(19,20)21)15(13-8-10-22-11-9-13)16(25)23-14-6-4-3-5-7-14/h2,8-11,14-15H,1,3-7,12H2,(H,23,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.682 kcal/mol

Physical Properties
Molecular Weight: 369.387 g/mol	logS: -3.38981	SlogP: 3.6639	Reactive groups: 0

Topological Properties
Globularity: 0.114791	Sterimol/B1: 2.097	Sterimol/B2: 4.9909	Sterimol/B3: 5.69187
Sterimol/B4: 5.93954	Sterimol/L: 15.0493

Surface and Volume Properties
Accessible surface: 575.459	Positive charged surface: 358.343	Negative charged surface: 217.116	Volume: 330.125
Hydrophobic surface: 379.643	Hydrophilic surface: 195.816

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.