MMsINC Database Search


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MMsINC code: MMs03097808

Type: Neutral
Formula: C₂₆H₂₁F₃N₄O

SMILES:

Fc1ccccc1-c1nn(c(c1)C(=O)N1CCN(CC1)c1ccccc1F)-c1ccc(F)cc1

InChI:

InChI=1/C26H21F3N4O/c27-18-9-11-19(12-10-18)33-25(17-23(30-33)20-5-1-2-6-21(20)28)26(34)32-15-13-31(14-16-32)24-8-4-3-7-22(24)29/h1-12,17H,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=210.532 kcal/mol

Physical Properties
Molecular Weight: 462.475 g/mol	logS: -6.88256	SlogP: 4.919	Reactive groups: 0

Topological Properties
Globularity: 0.0848414	Sterimol/B1: 2.49459	Sterimol/B2: 4.22743	Sterimol/B3: 4.66703
Sterimol/B4: 12.6841	Sterimol/L: 17.1191

Surface and Volume Properties
Accessible surface: 715.923	Positive charged surface: 391.101	Negative charged surface: 324.822	Volume: 416.25
Hydrophobic surface: 670.204	Hydrophilic surface: 45.719

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: 0

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Ions/Tautomers related molecules: no related molecules available.