MMsINC Database Search


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MMsINC code: MMs00797527

Type: Neutral
Formula: C₁₄H₁₄F₃N₂+

SMILES:

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

InChI:

InChI=1/C14H13F3N2/c1-10(11-5-3-2-4-6-11)19-13-8-7-12(9-18-13)14(15,16)17/h2-10H,1H3,(H,18,19)/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5842 kcal/mol

Physical Properties
Molecular Weight: 267.274 g/mol	logS: -3.36173	SlogP: 4.0996	Reactive groups: 0

Topological Properties
Globularity: 0.0939619	Sterimol/B1: 2.03373	Sterimol/B2: 3.23666	Sterimol/B3: 3.36788
Sterimol/B4: 6.28478	Sterimol/L: 14.9036

Surface and Volume Properties
Accessible surface: 482.964	Positive charged surface: 253.88	Negative charged surface: 229.084	Volume: 243.75
Hydrophobic surface: 306.43	Hydrophilic surface: 176.534

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs00797528
CHEMBRIDGE-ZINC04840052