MMsINC Database Search


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MMsINC code: MMs01701662

Type: Neutral
Formula: C₁₉H₂₀F₃N₃O₂

SMILES:

FC(F)(F)c1cc(N2CCN(CC2)C(=O)c2cccnc2OCC)ccc1

InChI:

InChI=1/C19H20F3N3O2/c1-2-27-17-16(7-4-8-23-17)18(26)25-11-9-24(10-12-25)15-6-3-5-14(13-15)19(20,21)22/h3-8,13H,2,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.27 kcal/mol

Physical Properties
Molecular Weight: 379.382 g/mol	logS: -3.78287	SlogP: 3.773	Reactive groups: 0

Topological Properties
Globularity: 0.127586	Sterimol/B1: 2.1055	Sterimol/B2: 4.55402	Sterimol/B3: 4.77939
Sterimol/B4: 8.87541	Sterimol/L: 16.2308

Surface and Volume Properties
Accessible surface: 621.74	Positive charged surface: 383.487	Negative charged surface: 238.253	Volume: 335
Hydrophobic surface: 439.783	Hydrophilic surface: 181.957

Pharmacophoric Properties
Hydrogen bond donors: 0	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.