MMsINC Database Search


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MMsINC code: MMs02614949

Type: Ionized
Formula: C₁₆H₁₈F₃N₂O+

SMILES:

FC(F)(F)c1cccnc1OC(CC[NH2+]C)c1ccccc1

InChI:

InChI=1/C16H17F3N2O/c1-20-11-9-14(12-6-3-2-4-7-12)22-15-13(16(17,18)19)8-5-10-21-15/h2-8,10,14,20H,9,11H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5462 kcal/mol

Physical Properties
Molecular Weight: 311.327 g/mol	logS: -3.25715	SlogP: 3.2108	Reactive groups: 0

Topological Properties
Globularity: 0.262781	Sterimol/B1: 4.39775	Sterimol/B2: 4.42325	Sterimol/B3: 4.49133
Sterimol/B4: 6.96664	Sterimol/L: 12.863

Surface and Volume Properties
Accessible surface: 545.386	Positive charged surface: 349.998	Negative charged surface: 195.388	Volume: 288.875
Hydrophobic surface: 394.574	Hydrophilic surface: 150.812

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02614948
PEAKDALE-ZINC01740988