MMsINC Database Search


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MMsINC code: MMs01268079

Type: Neutral
Formula: C₂₁H₂₀F₃N₃O₂

SMILES:

FC(F)(F)c1cc(NC(=O)Cc2c3c([nH]c2)cccc3)c(N2CCOCC2)cc1

InChI:

InChI=1/C21H20F3N3O2/c22-21(23,24)15-5-6-19(27-7-9-29-10-8-27)18(12-15)26-20(28)11-14-13-25-17-4-2-1-3-16(14)17/h1-6,12-13,25H,7-11H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.492 kcal/mol

Physical Properties
Molecular Weight: 403.404 g/mol	logS: -4.98168	SlogP: 4.51597	Reactive groups: 0

Topological Properties
Globularity: 0.0958942	Sterimol/B1: 2.40114	Sterimol/B2: 5.10286	Sterimol/B3: 5.49833
Sterimol/B4: 6.41009	Sterimol/L: 16.2701

Surface and Volume Properties
Accessible surface: 641.671	Positive charged surface: 377.319	Negative charged surface: 260.925	Volume: 356.5
Hydrophobic surface: 442.787	Hydrophilic surface: 198.884

Pharmacophoric Properties
Hydrogen bond donors: 2	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.