MMsINC Database Search


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MMsINC code: MMs02614611

Type: Neutral
Formula: C₂₁H₂₀F₃N₃

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(N(CC)CC)c1)-c1ccccc1

InChI:

InChI=1/C21H20F3N3/c1-3-27(4-2)19-14-18(16-11-8-12-17(13-16)21(22,23)24)25-20(26-19)15-9-6-5-7-10-15/h5-14H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5013 kcal/mol

Physical Properties
Molecular Weight: 371.406 g/mol	logS: -7.31822	SlogP: 5.9871	Reactive groups: 0

Topological Properties
Globularity: 0.0449148	Sterimol/B1: 2.0812	Sterimol/B2: 2.54589	Sterimol/B3: 4.52229
Sterimol/B4: 11.8639	Sterimol/L: 15.4425

Surface and Volume Properties
Accessible surface: 625.947	Positive charged surface: 310.173	Negative charged surface: 304.149	Volume: 347.25
Hydrophobic surface: 440.515	Hydrophilic surface: 185.432

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.