MMsINC Database Search


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MMsINC code: MMs01556278

Type: Neutral
Formula: C₂₄H₂₃FN₂O₄

SMILES:

Fc1ccc(cc1)CNC(=O)CN(C(=O)COC(=O)c1c2c(ccc1)cccc2)CC

InChI:

InChI=1/C24H23FN2O4/c1-2-27(15-22(28)26-14-17-10-12-19(25)13-11-17)23(29)16-31-24(30)21-9-5-7-18-6-3-4-8-20(18)21/h3-13H,2,14-16H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.889 kcal/mol

Physical Properties
Molecular Weight: 422.456 g/mol	logS: -6.27373	SlogP: 3.567	Reactive groups: 0

Topological Properties
Globularity: 0.0294138	Sterimol/B1: 2.19907	Sterimol/B2: 2.48725	Sterimol/B3: 4.62298
Sterimol/B4: 9.21476	Sterimol/L: 22.7669

Surface and Volume Properties
Accessible surface: 726.023	Positive charged surface: 415.86	Negative charged surface: 300.431	Volume: 399.75
Hydrophobic surface: 596.693	Hydrophilic surface: 129.33

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.