MMsINC Database Search


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MMsINC code: MMs00277241

Type: Neutral
Formula: C₁₈H₁₈F₃N₂+

SMILES:

FC(F)(F)c1cc(ccc1)C[NH2+]CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H17F3N2/c19-18(20,21)15-5-3-4-13(10-15)11-22-9-8-14-12-23-17-7-2-1-6-16(14)17/h1-7,10,12,22-23H,8-9,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1581 kcal/mol

Physical Properties
Molecular Weight: 319.35 g/mol	logS: -4.27681	SlogP: 4.07067	Reactive groups: 0

Topological Properties
Globularity: 0.0274561	Sterimol/B1: 2.56875	Sterimol/B2: 2.86283	Sterimol/B3: 3.45031
Sterimol/B4: 6.73864	Sterimol/L: 17.8942

Surface and Volume Properties
Accessible surface: 581.196	Positive charged surface: 312.143	Negative charged surface: 264.329	Volume: 300.25
Hydrophobic surface: 401.233	Hydrophilic surface: 179.963

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

MMs00277242
ASINEX-ZINC02738999