MMsINC Database Search


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MMsINC code: MMs01654226

Type: Ionized
Formula: C₁₆H₂₂F₃N₂O+

SMILES:

FC(F)(F)c1ccccc1NC(=O)C[NH+](C)C1CCCCC1

InChI:

InChI=1/C16H21F3N2O/c1-21(12-7-3-2-4-8-12)11-15(22)20-14-10-6-5-9-13(14)16(17,18)19/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3659 kcal/mol

Physical Properties
Molecular Weight: 315.359 g/mol	logS: -3.98816	SlogP: 2.8028	Reactive groups: 0

Topological Properties
Globularity: 0.0537447	Sterimol/B1: 2.00612	Sterimol/B2: 3.64613	Sterimol/B3: 5.31072
Sterimol/B4: 5.43052	Sterimol/L: 16.6861

Surface and Volume Properties
Accessible surface: 547.054	Positive charged surface: 343.047	Negative charged surface: 204.007	Volume: 295.875
Hydrophobic surface: 403.507	Hydrophilic surface: 143.547

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01654225
ENAMINE-ZINC06084657