MMsINC Database Search


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MMsINC code: MMs01191482

Type: Neutral
Formula: C₂₃H₁₈F₃N₃O

SMILES:

FC(F)(F)c1ccc(cc1)Cn1c2c(cc1C(=O)Nc1ccccc1)cc(N)cc2

InChI:

InChI=1/C23H18F3N3O/c24-23(25,26)17-8-6-15(7-9-17)14-29-20-11-10-18(27)12-16(20)13-21(29)22(30)28-19-4-2-1-3-5-19/h1-13H,14,27H2,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.063 kcal/mol

Physical Properties
Molecular Weight: 409.411 g/mol	logS: -6.23703	SlogP: 6.1208	Reactive groups: 0

Topological Properties
Globularity: 0.0726897	Sterimol/B1: 3.84218	Sterimol/B2: 4.06049	Sterimol/B3: 6.67859
Sterimol/B4: 7.32841	Sterimol/L: 15.8418

Surface and Volume Properties
Accessible surface: 642.901	Positive charged surface: 306.874	Negative charged surface: 330.763	Volume: 368
Hydrophobic surface: 437.698	Hydrophilic surface: 205.203

Pharmacophoric Properties
Hydrogen bond donors: 2	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.