MMsINC Database Search


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MMsINC code: MMs02107328

Type: Neutral
Formula: C₂₀H₁₇F₃N₂O

SMILES:

FC(F)(F)c1cc(ccc1)CO\N=C/1\CCCc2c\1[nH]c1c2cccc1

InChI:

InChI=1/C20H17F3N2O/c21-20(22,23)14-6-3-5-13(11-14)12-26-25-18-10-4-8-16-15-7-1-2-9-17(15)24-19(16)18/h1-3,5-7,9,11,24H,4,8,10,12H2/b25-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8267 kcal/mol

Physical Properties
Molecular Weight: 358.363 g/mol	logS: -5.45217	SlogP: 6.02177	Reactive groups: 0

Topological Properties
Globularity: 0.0569639	Sterimol/B1: 4.17376	Sterimol/B2: 4.31296	Sterimol/B3: 4.33793
Sterimol/B4: 5.51396	Sterimol/L: 18.7411

Surface and Volume Properties
Accessible surface: 620.056	Positive charged surface: 328.005	Negative charged surface: 286.208	Volume: 321.625
Hydrophobic surface: 461.195	Hydrophilic surface: 158.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.