MMsINC Database Search


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MMsINC code: MMs02171122

Type: Neutral
Formula: C₂₁H₁₉F₃N₄O

SMILES:

FC(F)(F)c1nc2c(cccc2)c(N2CCN(CC2)C(=O)Nc2ccccc2)c1

InChI:

InChI=1/C21H19F3N4O/c22-21(23,24)19-14-18(16-8-4-5-9-17(16)26-19)27-10-12-28(13-11-27)20(29)25-15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.799 kcal/mol

Physical Properties
Molecular Weight: 400.404 g/mol	logS: -4.9908	SlogP: 4.9192	Reactive groups: 0

Topological Properties
Globularity: 0.0675624	Sterimol/B1: 3.63768	Sterimol/B2: 4.27295	Sterimol/B3: 5.43893
Sterimol/B4: 5.54466	Sterimol/L: 18.7388

Surface and Volume Properties
Accessible surface: 637.037	Positive charged surface: 347.374	Negative charged surface: 285.656	Volume: 352.375
Hydrophobic surface: 470.131	Hydrophilic surface: 166.906

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.