MMsINC Database Search


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MMsINC code: MMs02961226

Type: Neutral
Formula: C₂₃H₂₃FN₂O₃

SMILES:

Fc1ccc(NC(=O)CCn2c(cc(C(OCC)=O)c2C)-c2ccccc2)cc1

InChI:

InChI=1/C23H23FN2O3/c1-3-29-23(28)20-15-21(17-7-5-4-6-8-17)26(16(20)2)14-13-22(27)25-19-11-9-18(24)10-12-19/h4-12,15H,3,13-14H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8606 kcal/mol

Physical Properties
Molecular Weight: 394.446 g/mol	logS: -5.31295	SlogP: 5.07452	Reactive groups: 0

Topological Properties
Globularity: 0.0345423	Sterimol/B1: 2.5665	Sterimol/B2: 3.7768	Sterimol/B3: 4.35718
Sterimol/B4: 8.32535	Sterimol/L: 20.6858

Surface and Volume Properties
Accessible surface: 693.595	Positive charged surface: 404.712	Negative charged surface: 288.884	Volume: 380.25
Hydrophobic surface: 589.641	Hydrophilic surface: 103.954

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.