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MMsINC code: MMs00580227

Type: Ionized
Formula: C₁₈H₂₃FN₃O₃+

SMILES:

Fc1ccc(cc1)C(=O)NC1CC[NH+](CC1)C1CC(=O)N(CC)C1=O

InChI:

InChI=1/C18H22FN3O3/c1-2-22-16(23)11-15(18(22)25)21-9-7-14(8-10-21)20-17(24)12-3-5-13(19)6-4-12/h3-6,14-15H,2,7-11H2,1H3,(H,20,24)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5251 kcal/mol

Physical Properties
Molecular Weight: 348.398 g/mol	logS: -3.06373	SlogP: -0.2498	Reactive groups: 0

Topological Properties
Globularity: 0.0496978	Sterimol/B1: 2.18594	Sterimol/B2: 3.23817	Sterimol/B3: 4.12722
Sterimol/B4: 6.80118	Sterimol/L: 18.6859

Surface and Volume Properties
Accessible surface: 590.328	Positive charged surface: 379.768	Negative charged surface: 210.559	Volume: 331.75
Hydrophobic surface: 448.203	Hydrophilic surface: 142.125

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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Parent related molecule:

MMs00580226
CHEMBLOCK-ZINC04785250