MMsINC Database Search


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MMsINC code: MMs00252705

Type: Neutral
Formula: C₂₁H₁₉F₃N₄O

SMILES:

FC(F)(F)c1cc2nnn(c2cc1)C1CCN(CC1)C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C21H19F3N4O/c22-21(23,24)16-7-8-19-18(14-16)25-26-28(19)17-10-12-27(13-11-17)20(29)9-6-15-4-2-1-3-5-15/h1-9,14,17H,10-13H2/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7986 kcal/mol

Physical Properties
Molecular Weight: 400.404 g/mol	logS: -4.9999	SlogP: 4.734	Reactive groups: 0

Topological Properties
Globularity: 0.0368013	Sterimol/B1: 2.86284	Sterimol/B2: 3.65415	Sterimol/B3: 4.23139
Sterimol/B4: 6.82319	Sterimol/L: 20.9876

Surface and Volume Properties
Accessible surface: 656.62	Positive charged surface: 309.222	Negative charged surface: 347.399	Volume: 354.875
Hydrophobic surface: 465.734	Hydrophilic surface: 190.886

Pharmacophoric Properties
Hydrogen bond donors: 0	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.