MMsINC Database Search


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MMsINC code: MMs01382338

Type: Neutral
Formula: C₁₈H₁₇F₃N₂O₂

SMILES:

FC(F)(F)c1ccccc1C(=O)NCC(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C18H17F3N2O2/c1-11-6-5-9-15(12(11)2)23-16(24)10-22-17(25)13-7-3-4-8-14(13)18(19,20)21/h3-9H,10H2,1-2H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.766 kcal/mol

Physical Properties
Molecular Weight: 350.34 g/mol	logS: -5.21838	SlogP: 4.00224	Reactive groups: 0

Topological Properties
Globularity: 0.016352	Sterimol/B1: 2.20536	Sterimol/B2: 3.48171	Sterimol/B3: 3.99043
Sterimol/B4: 4.96666	Sterimol/L: 17.861

Surface and Volume Properties
Accessible surface: 575.244	Positive charged surface: 295.858	Negative charged surface: 279.386	Volume: 308
Hydrophobic surface: 422.661	Hydrophilic surface: 152.583

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.