MMsINC Database Search


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MMsINC code: MMs01240748

Type: Neutral
Formula: C₂₂H₁₆F₃N₃O

SMILES:

FC(F)(F)c1ccc(cc1)C(Nc1ncccc1)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C22H16F3N3O/c23-22(24,25)16-9-6-15(7-10-16)19(28-18-5-1-2-12-26-18)17-11-8-14-4-3-13-27-20(14)21(17)29/h1-13,19,29H,(H,26,28)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.963 kcal/mol

Physical Properties
Molecular Weight: 395.384 g/mol	logS: -5.0534	SlogP: 5.9627	Reactive groups: 0

Topological Properties
Globularity: 0.208493	Sterimol/B1: 2.93335	Sterimol/B2: 3.70795	Sterimol/B3: 5.38562
Sterimol/B4: 10.2361	Sterimol/L: 13.4513

Surface and Volume Properties
Accessible surface: 615.072	Positive charged surface: 316.845	Negative charged surface: 293.469	Volume: 346.125
Hydrophobic surface: 433.63	Hydrophilic surface: 181.442

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.