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MMsINC code: MMs01446531

Type: Neutral
Formula: C₁₉H₂₄FN₂O₃+

SMILES:

Fc1ccccc1C(=O)NCC([NH+](C)C)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H23FN2O3/c1-22(2)16(13-9-10-17(24-3)18(11-13)25-4)12-21-19(23)14-7-5-6-8-15(14)20/h5-11,16H,12H2,1-4H3,(H,21,23)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7784 kcal/mol

Physical Properties
Molecular Weight: 347.41 g/mol	logS: -3.56815	SlogP: 1.554	Reactive groups: 0

Topological Properties
Globularity: 0.0913936	Sterimol/B1: 2.4887	Sterimol/B2: 2.57804	Sterimol/B3: 5.69928
Sterimol/B4: 6.47877	Sterimol/L: 18.4878

Surface and Volume Properties
Accessible surface: 613.8	Positive charged surface: 460.164	Negative charged surface: 153.636	Volume: 344
Hydrophobic surface: 526.967	Hydrophilic surface: 86.833

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

MMs01446532
ENAMINE-ZINC03444725