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MMsINC code: MMs00858272

Type: Tautomer
Formula: C₂₂H₂₃FN₂O₃

SMILES:

Fc1ccc(cc1)C(=O)C=1C(N(CCCN(C)C)C(=O)C=1O)c1ccccc1

InChI:

InChI=1/C22H23FN2O3/c1-24(2)13-6-14-25-19(15-7-4-3-5-8-15)18(21(27)22(25)28)20(26)16-9-11-17(23)12-10-16/h3-5,7-12,19,27H,6,13-14H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2871 kcal/mol

Physical Properties
Molecular Weight: 382.435 g/mol	logS: -4.25724	SlogP: 3.4512	Reactive groups: 1

Topological Properties
Globularity: 0.207961	Sterimol/B1: 4.00763	Sterimol/B2: 5.1215	Sterimol/B3: 5.44678
Sterimol/B4: 8.55328	Sterimol/L: 15.8411

Surface and Volume Properties
Accessible surface: 651.104	Positive charged surface: 417.776	Negative charged surface: 233.328	Volume: 367.5
Hydrophobic surface: 543.857	Hydrophilic surface: 107.247

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

MMs00858271
CHEMDIV-ZINC00727897