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MMsINC code: MMs00914516

Type: Ionized
Formula: C₁₆H₂₁F₃N₃O+

SMILES:

FC(F)(F)c1nc2c(n1CC(O)C[NH+]1CCCCC1)cccc2

InChI:

InChI=1/C16H20F3N3O/c17-16(18,19)15-20-13-6-2-3-7-14(13)22(15)11-12(23)10-21-8-4-1-5-9-21/h2-3,6-7,12,23H,1,4-5,8-11H2/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7413 kcal/mol

Physical Properties
Molecular Weight: 328.358 g/mol	logS: -3.01207	SlogP: 2.0627	Reactive groups: 0

Topological Properties
Globularity: 0.103749	Sterimol/B1: 2.96076	Sterimol/B2: 3.41836	Sterimol/B3: 4.13272
Sterimol/B4: 7.71335	Sterimol/L: 14.6985

Surface and Volume Properties
Accessible surface: 541.496	Positive charged surface: 341.769	Negative charged surface: 199.727	Volume: 298.125
Hydrophobic surface: 392.637	Hydrophilic surface: 148.859

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00914515
CHEMDIV-ZINC03654638