MMsINC Database Search


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MMsINC code: MMs00893064

Type: Neutral
Formula: C₂₃H₂₃FN₂O₃

SMILES:

Fc1cc(NC(=O)Cn2c(cc(C(OCC)=O)c2C)-c2ccccc2)ccc1C

InChI:

InChI=1/C23H23FN2O3/c1-4-29-23(28)19-13-21(17-8-6-5-7-9-17)26(16(19)3)14-22(27)25-18-11-10-15(2)20(24)12-18/h5-13H,4,14H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.93 kcal/mol

Physical Properties
Molecular Weight: 394.446 g/mol	logS: -5.5915	SlogP: 4.99284	Reactive groups: 0

Topological Properties
Globularity: 0.0928065	Sterimol/B1: 2.5008	Sterimol/B2: 2.88601	Sterimol/B3: 6.04219
Sterimol/B4: 9.46762	Sterimol/L: 18.3822

Surface and Volume Properties
Accessible surface: 687.596	Positive charged surface: 410.968	Negative charged surface: 276.628	Volume: 379.5
Hydrophobic surface: 596.336	Hydrophilic surface: 91.26

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.