MMsINC Database Search


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MMsINC code: MMs02032850

Type: Neutral
Formula: C₁₉H₂₁FN₂O₃

SMILES:

Fc1ccccc1N1CCN(CC1)CC(=O)c1ccc(O)c(C)c1O

InChI:

InChI=1/C19H21FN2O3/c1-13-17(23)7-6-14(19(13)25)18(24)12-21-8-10-22(11-9-21)16-5-3-2-4-15(16)20/h2-7,23,25H,8-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.083 kcal/mol

Physical Properties
Molecular Weight: 344.386 g/mol	logS: -3.18982	SlogP: 2.55022	Reactive groups: 0

Topological Properties
Globularity: 0.0381274	Sterimol/B1: 2.317	Sterimol/B2: 3.38446	Sterimol/B3: 3.39978
Sterimol/B4: 6.03018	Sterimol/L: 18.7722

Surface and Volume Properties
Accessible surface: 593.081	Positive charged surface: 395.856	Negative charged surface: 197.225	Volume: 323.5
Hydrophobic surface: 482.56	Hydrophilic surface: 110.521

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

MMs02032851
IFLAB-ZINC04271622