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MMsINC code: MMs01695865

Type: Neutral
Formula: C₁₆H₂₀F₃N₃+2

SMILES:

FC(F)(F)c1ccc([nH+]c1)NCC([NH+](C)C)c1ccccc1

InChI:

InChI=1/C16H18F3N3/c1-22(2)14(12-6-4-3-5-7-12)11-21-15-9-8-13(10-20-15)16(17,18)19/h3-10,14H,11H2,1-2H3,(H,20,21)/p+2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5554 kcal/mol

Physical Properties
Molecular Weight: 311.351 g/mol	logS: -2.90802	SlogP: 2.2242	Reactive groups: 0

Topological Properties
Globularity: 0.0936546	Sterimol/B1: 3.40828	Sterimol/B2: 3.90386	Sterimol/B3: 4.25688
Sterimol/B4: 7.24328	Sterimol/L: 14.8076

Surface and Volume Properties
Accessible surface: 551.278	Positive charged surface: 355.318	Negative charged surface: 195.96	Volume: 294.375
Hydrophobic surface: 346.31	Hydrophilic surface: 204.968

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

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Ions/Tautomers related molecules

MMs01695867
ENAMINE-ZINC06784780