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MMsINC code: MMs02164782

Type: Neutral
Formula: C₁₇H₂₂F₃N₅

SMILES:

FC(F)(F)c1ccc(nc1)N1CCN(CC1)Cc1[nH]c(nc1C)CC

InChI:

InChI=1/C17H22F3N5/c1-3-15-22-12(2)14(23-15)11-24-6-8-25(9-7-24)16-5-4-13(10-21-16)17(18,19)20/h4-5,10H,3,6-9,11H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7195 kcal/mol

Physical Properties
Molecular Weight: 353.392 g/mol	logS: -2.50118	SlogP: 3.59439	Reactive groups: 0

Topological Properties
Globularity: 0.0818487	Sterimol/B1: 2.31703	Sterimol/B2: 3.65868	Sterimol/B3: 4.3902
Sterimol/B4: 7.5763	Sterimol/L: 17.5993

Surface and Volume Properties
Accessible surface: 605.061	Positive charged surface: 408.527	Negative charged surface: 196.534	Volume: 322.375
Hydrophobic surface: 420.89	Hydrophilic surface: 184.171

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules

MMs02164783
MAYBRIDGE-ZINC04302837