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MMsINC code: MMs00390565

Type: Ionized
Formula: C₂₁H₂₂FN₂O₃+

SMILES:

Fc1ccc(cc1)C1N(CC[NH+](C)C)C(=O)C(O)=C1C(=O)c1ccccc1

InChI:

InChI=1/C21H21FN2O3/c1-23(2)12-13-24-18(14-8-10-16(22)11-9-14)17(20(26)21(24)27)19(25)15-6-4-3-5-7-15/h3-11,18,26H,12-13H2,1-2H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5634 kcal/mol

Physical Properties
Molecular Weight: 369.416 g/mol	logS: -4.03108	SlogP: 1.644	Reactive groups: 1

Topological Properties
Globularity: 0.185271	Sterimol/B1: 2.72524	Sterimol/B2: 5.10203	Sterimol/B3: 6.4675
Sterimol/B4: 6.59962	Sterimol/L: 15.4743

Surface and Volume Properties
Accessible surface: 605.926	Positive charged surface: 396.51	Negative charged surface: 209.416	Volume: 357.75
Hydrophobic surface: 443.344	Hydrophilic surface: 162.582

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00390561
ASINEX-ZINC04870626