MMsINC Database Search


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MMsINC code: MMs00824844

Type: Neutral
Formula: C₁₉H₁₇F₃N₂O

SMILES:

Fc1c(N2CCOCC2)c(F)c2nc3c(cc(cc3)C)c(c2c1F)C

InChI:

InChI=1/C19H17F3N2O/c1-10-3-4-13-12(9-10)11(2)14-15(20)16(21)19(17(22)18(14)23-13)24-5-7-25-8-6-24/h3-4,9H,5-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.833 kcal/mol

Physical Properties
Molecular Weight: 346.352 g/mol	logS: -5.87177	SlogP: 4.25874	Reactive groups: 0

Topological Properties
Globularity: 0.0436653	Sterimol/B1: 3.56266	Sterimol/B2: 3.59197	Sterimol/B3: 4.60465
Sterimol/B4: 4.82747	Sterimol/L: 16.681

Surface and Volume Properties
Accessible surface: 545.942	Positive charged surface: 351.934	Negative charged surface: 184.159	Volume: 306.25
Hydrophobic surface: 497.95	Hydrophilic surface: 47.992

Pharmacophoric Properties
Hydrogen bond donors: 0	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.