MMsINC Database Search


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MMsINC code: MMs01731292

Type: Neutral
Formula: C₂₀H₁₇F₂NO₂

SMILES:

Fc1cc(ccc1OC)-c1cc(nc(c1)C)-c1cc(F)c(OC)cc1

InChI:

InChI=1/C20H17F2NO2/c1-12-8-15(13-4-6-19(24-2)16(21)9-13)11-18(23-12)14-5-7-20(25-3)17(22)10-14/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.215 kcal/mol

Physical Properties
Molecular Weight: 341.357 g/mol	logS: -5.95241	SlogP: 5.01942	Reactive groups: 0

Topological Properties
Globularity: 0.00563725	Sterimol/B1: 1.969	Sterimol/B2: 2.37514	Sterimol/B3: 2.51219
Sterimol/B4: 9.18587	Sterimol/L: 19.297

Surface and Volume Properties
Accessible surface: 590.975	Positive charged surface: 353.667	Negative charged surface: 221.088	Volume: 316
Hydrophobic surface: 561.789	Hydrophilic surface: 29.186

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.