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MMsINC code: MMs00717593

Type: Neutral
Formula: C₂₁H₂₁F₃N₃+

SMILES:

FC(F)(F)c1c2nc(cc(N3CC[NH+](CC3)C)c2ccc1)-c1ccccc1

InChI:

InChI=1/C21H20F3N3/c1-26-10-12-27(13-11-26)19-14-18(15-6-3-2-4-7-15)25-20-16(19)8-5-9-17(20)21(22,23)24/h2-9,14H,10-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.071 kcal/mol

Physical Properties
Molecular Weight: 372.414 g/mol	logS: -5.3749	SlogP: 3.5668	Reactive groups: 0

Topological Properties
Globularity: 0.0658034	Sterimol/B1: 3.3925	Sterimol/B2: 3.8449	Sterimol/B3: 4.64146
Sterimol/B4: 7.62289	Sterimol/L: 15.9576

Surface and Volume Properties
Accessible surface: 601.891	Positive charged surface: 369.636	Negative charged surface: 224.199	Volume: 347.5
Hydrophobic surface: 443.895	Hydrophilic surface: 157.996

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs00717594
CHEMBRIDGE-ZINC02813375