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MMsINC code: MMs00415562

Type: Ionized
Formula: C₁₈H₂₁F₃N₇O+

SMILES:

FC(F)(F)c1nc(NCC[NH+]2CCOCC2)c2nnn(c2n1)Cc1ccccc1

InChI:

InChI=1/C18H20F3N7O/c19-18(20,21)17-23-15(22-6-7-27-8-10-29-11-9-27)14-16(24-17)28(26-25-14)12-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.049 kcal/mol

Physical Properties
Molecular Weight: 408.408 g/mol	logS: -3.647	SlogP: 1.1933	Reactive groups: 0

Topological Properties
Globularity: 0.0633029	Sterimol/B1: 2.4519	Sterimol/B2: 3.56686	Sterimol/B3: 6.06587
Sterimol/B4: 6.49122	Sterimol/L: 18.226

Surface and Volume Properties
Accessible surface: 664.378	Positive charged surface: 420.321	Negative charged surface: 244.057	Volume: 357.625
Hydrophobic surface: 418.904	Hydrophilic surface: 245.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00415561
ASINEX-ZINC04966750