MMsINC Database Search


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MMsINC code: MMs03062287

Type: Neutral
Formula: C₁₃H₁₆F₃N

SMILES:

FC(F)(F)c1ccccc1C1NCCC1CC

InChI:

InChI=1/C13H16F3N/c1-2-9-7-8-17-12(9)10-5-3-4-6-11(10)13(14,15)16/h3-6,9,12,17H,2,7-8H2,1H3/t9-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.482 kcal/mol

Physical Properties
Molecular Weight: 243.272 g/mol	logS: -3.4513	SlogP: 4.173	Reactive groups: 0

Topological Properties
Globularity: 0.259821	Sterimol/B1: 2.46541	Sterimol/B2: 2.61843	Sterimol/B3: 5.40603
Sterimol/B4: 5.92935	Sterimol/L: 11.2903

Surface and Volume Properties
Accessible surface: 422.067	Positive charged surface: 246.946	Negative charged surface: 175.12	Volume: 225
Hydrophobic surface: 299.291	Hydrophilic surface: 122.776

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03062288
PUBCHEM-ZINC03733489