MMsINC Database Search


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MMsINC code: MMs02970809

Type: Neutral
Formula: C₂₂H₁₉F₃N₄

SMILES:

FC(F)(F)c1cc(-n2cc(c3c2ncnc3NCCC)-c2ccccc2)ccc1

InChI:

InChI=1/C22H19F3N4/c1-2-11-26-20-19-18(15-7-4-3-5-8-15)13-29(21(19)28-14-27-20)17-10-6-9-16(12-17)22(23,24)25/h3-10,12-14H,2,11H2,1H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.565 kcal/mol

Physical Properties
Molecular Weight: 396.416 g/mol	logS: -7.6522	SlogP: 6.2397	Reactive groups: 0

Topological Properties
Globularity: 0.0575686	Sterimol/B1: 3.71312	Sterimol/B2: 3.94415	Sterimol/B3: 4.04909
Sterimol/B4: 7.94885	Sterimol/L: 17.9929

Surface and Volume Properties
Accessible surface: 645.984	Positive charged surface: 356.835	Negative charged surface: 283.734	Volume: 361.875
Hydrophobic surface: 450.27	Hydrophilic surface: 195.714

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.