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MMsINC code: MMs01725218

Type: Ionized
Formula: C₂₂H₂₃FN₃O₂+

SMILES:

Fc1ccc(cc1)C(=O)CCC[NH+]1CCC(N2c3c(NC2=O)cccc3)=CC1

InChI:

InChI=1/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4922 kcal/mol

Physical Properties
Molecular Weight: 380.443 g/mol	logS: -4.45411	SlogP: 3.0132	Reactive groups: 0

Topological Properties
Globularity: 0.029515	Sterimol/B1: 2.63179	Sterimol/B2: 3.26489	Sterimol/B3: 4.40443
Sterimol/B4: 5.90728	Sterimol/L: 22.07

Surface and Volume Properties
Accessible surface: 658.09	Positive charged surface: 410.529	Negative charged surface: 247.562	Volume: 368.75
Hydrophobic surface: 516.328	Hydrophilic surface: 141.762

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs01725217
FDA-ZINC00601282