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MMsINC code: MMs01252181

Type: Neutral
Formula: C₁₅H₂₀F₂N₃O₃+

SMILES:

Fc1cc(F)ccc1NC(=O)C[NH+]1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C15H19F2N3O3/c1-2-23-15(22)20-7-5-19(6-8-20)10-14(21)18-13-4-3-11(16)9-12(13)17/h3-4,9H,2,5-8,10H2,1H3,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0048 kcal/mol

Physical Properties
Molecular Weight: 328.339 g/mol	logS: -2.66988	SlogP: 0.2603	Reactive groups: 0

Topological Properties
Globularity: 0.0566903	Sterimol/B1: 1.98109	Sterimol/B2: 3.46223	Sterimol/B3: 4.23466
Sterimol/B4: 7.17255	Sterimol/L: 18.5235

Surface and Volume Properties
Accessible surface: 588.088	Positive charged surface: 404.427	Negative charged surface: 183.661	Volume: 298.875
Hydrophobic surface: 470.594	Hydrophilic surface: 117.494

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules

MMs01252182
ENAMINE-ZINC02585734