MMsINC Database Search


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MMsINC code: MMs01400647

Type: Neutral
Formula: C₁₈H₂₂FN₃O₅

SMILES:

Fc1cc(NC(=O)COC(=O)CN2C(=O)C(NC2=O)(CC)CC)c(cc1)C

InChI:

InChI=1/C18H22FN3O5/c1-4-18(5-2)16(25)22(17(26)21-18)9-15(24)27-10-14(23)20-13-8-12(19)7-6-11(13)3/h6-8H,4-5,9-10H2,1-3H3,(H,20,23)(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0888 kcal/mol

Physical Properties
Molecular Weight: 379.388 g/mol	logS: -3.9525	SlogP: 1.72642	Reactive groups: 1

Topological Properties
Globularity: 0.0280651	Sterimol/B1: 2.99824	Sterimol/B2: 3.13683	Sterimol/B3: 4.62181
Sterimol/B4: 6.83941	Sterimol/L: 19.0284

Surface and Volume Properties
Accessible surface: 636.419	Positive charged surface: 387.313	Negative charged surface: 249.106	Volume: 340.625
Hydrophobic surface: 450.709	Hydrophilic surface: 185.71

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.