MMsINC Database Search


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MMsINC code: MMs01173469

Type: Neutral
Formula: C₂₀H₁₉F₂N₃O

SMILES:

Fc1ccccc1-c1nn(c(c1)C(=O)NC(C)(C)C)-c1ccc(F)cc1

InChI:

InChI=1/C20H19F2N3O/c1-20(2,3)23-19(26)18-12-17(15-6-4-5-7-16(15)22)24-25(18)14-10-8-13(21)9-11-14/h4-12H,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7339 kcal/mol

Physical Properties
Molecular Weight: 355.388 g/mol	logS: -5.80461	SlogP: 4.3458	Reactive groups: 0

Topological Properties
Globularity: 0.0571946	Sterimol/B1: 2.37185	Sterimol/B2: 4.03996	Sterimol/B3: 4.87475
Sterimol/B4: 8.87325	Sterimol/L: 15.2145

Surface and Volume Properties
Accessible surface: 601.542	Positive charged surface: 328.72	Negative charged surface: 272.822	Volume: 331.5
Hydrophobic surface: 515.887	Hydrophilic surface: 85.655

Pharmacophoric Properties
Hydrogen bond donors: 1	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.