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ASINEX-ZINC04870626

MMsINC code: MMs00390566

Type: Ionized
Formula: C₂₁H₂₂FN₂O₃+

SMILES:

Fc1ccc(cc1)C\1N(CC[NH+](C)C)C(=O)C(=O)/C/1=C(\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/h3-11,18,25H,12-13H2,1-2H3/p+1/b19-17+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5726 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 369.416 g/mol	logS: -4.03108	SlogP: 1.4874	Reactive groups: 1

Topological Properties
Globularity: 0.109188	Sterimol/B1: 2.8862	Sterimol/B2: 3.91654	Sterimol/B3: 4.90465
Sterimol/B4: 7.26183	Sterimol/L: 16.7655

Surface and Volume Properties
Accessible surface: 615.658	Positive charged surface: 404.634	Negative charged surface: 211.024	Volume: 356.75
Hydrophobic surface: 460.832	Hydrophilic surface: 154.826

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

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Parent related molecule:

MMs00390561
ASINEX-ZINC04870626