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MMsINC code: MMs01374058

Type: Neutral
Formula: C₁₈H₂₁F₂N₂O₃+

SMILES:

Fc1ccc(F)cc1NC(=O)C[NH+](Cc1cc(OC)c(OC)cc1)C

InChI:

InChI=1/C18H20F2N2O3/c1-22(10-12-4-7-16(24-2)17(8-12)25-3)11-18(23)21-15-9-13(19)5-6-14(15)20/h4-9H,10-11H2,1-3H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0996 kcal/mol

Physical Properties
Molecular Weight: 351.373 g/mol	logS: -3.91909	SlogP: 1.9018	Reactive groups: 0

Topological Properties
Globularity: 0.0365292	Sterimol/B1: 2.39432	Sterimol/B2: 2.44472	Sterimol/B3: 4.16326
Sterimol/B4: 8.85151	Sterimol/L: 18.2644

Surface and Volume Properties
Accessible surface: 616.941	Positive charged surface: 441.909	Negative charged surface: 175.033	Volume: 331.75
Hydrophobic surface: 542.85	Hydrophilic surface: 74.091

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01374059
ENAMINE-ZINC03327132