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MMsINC code: MMs02105600

Type: Ionized
Formula: C₁₇H₁₉F₃N₃O₂+

SMILES:

FC(F)(F)c1cc(NC(=O)c2occc2)c(N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C17H18F3N3O2/c1-22-6-8-23(9-7-22)14-5-4-12(17(18,19)20)11-13(14)21-16(24)15-3-2-10-25-15/h2-5,10-11H,6-9H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9008 kcal/mol

Physical Properties
Molecular Weight: 354.352 g/mol	logS: -4.11274	SlogP: 2.1969	Reactive groups: 0

Topological Properties
Globularity: 0.0880696	Sterimol/B1: 2.73199	Sterimol/B2: 3.59455	Sterimol/B3: 3.60929
Sterimol/B4: 8.5504	Sterimol/L: 14.0435

Surface and Volume Properties
Accessible surface: 549.892	Positive charged surface: 319.712	Negative charged surface: 230.18	Volume: 316.25
Hydrophobic surface: 355.81	Hydrophilic surface: 194.082

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

MMs02105599
KEYORGANICS-ZINC01399592