MMsINC Database Search


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MMsINC code: MMs01497219

Type: Neutral
Formula: C₁₆H₂₁F₃N₃O₃+

SMILES:

Fc1c(F)c(F)ccc1NC(=O)C([NH+]1CCN(CC1)C(OCC)=O)C

InChI:

InChI=1/C16H20F3N3O3/c1-3-25-16(24)22-8-6-21(7-9-22)10(2)15(23)20-12-5-4-11(17)13(18)14(12)19/h4-5,10H,3,6-9H2,1-2H3,(H,20,23)/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6595 kcal/mol

Physical Properties
Molecular Weight: 360.356 g/mol	logS: -3.29207	SlogP: 0.7879	Reactive groups: 0

Topological Properties
Globularity: 0.065543	Sterimol/B1: 2.33908	Sterimol/B2: 2.59113	Sterimol/B3: 5.09467
Sterimol/B4: 6.29751	Sterimol/L: 18.8024

Surface and Volume Properties
Accessible surface: 605.217	Positive charged surface: 395.331	Negative charged surface: 209.886	Volume: 318.75
Hydrophobic surface: 489.365	Hydrophilic surface: 115.852

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules

MMs01497220
ENAMINE-ZINC03538041