MMsINC Database Search


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MMsINC code: MMs02611000

Type: Neutral
Formula: C₂₀H₁₈F₃N₃

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(N(Cc2ccccc2)C)c1)C

InChI:

InChI=1/C20H18F3N3/c1-14-24-18(16-9-6-10-17(11-16)20(21,22)23)12-19(25-14)26(2)13-15-7-4-3-5-8-15/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1551 kcal/mol

Physical Properties
Molecular Weight: 357.379 g/mol	logS: -5.73833	SlogP: 5.68512	Reactive groups: 0

Topological Properties
Globularity: 0.0967539	Sterimol/B1: 1.969	Sterimol/B2: 2.83377	Sterimol/B3: 5.51412
Sterimol/B4: 8.35809	Sterimol/L: 16.5664

Surface and Volume Properties
Accessible surface: 603.885	Positive charged surface: 315.223	Negative charged surface: 283.27	Volume: 329.25
Hydrophobic surface: 461.545	Hydrophilic surface: 142.34

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.