MMsINC Database Search


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MMsINC code: MMs02611006

Type: Neutral
Formula: C₂₁H₁₈F₃N₃

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(N2CCc3c(C2)cccc3)c1)C

InChI:

InChI=1/C21H18F3N3/c1-14-25-19(16-7-4-8-18(11-16)21(22,23)24)12-20(26-14)27-10-9-15-5-2-3-6-17(15)13-27/h2-8,11-12H,9-10,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.766 kcal/mol

Physical Properties
Molecular Weight: 369.39 g/mol	logS: -5.9222	SlogP: 5.61139	Reactive groups: 0

Topological Properties
Globularity: 0.0311746	Sterimol/B1: 2.01978	Sterimol/B2: 2.66831	Sterimol/B3: 3.91638
Sterimol/B4: 9.24527	Sterimol/L: 17.9495

Surface and Volume Properties
Accessible surface: 612.918	Positive charged surface: 322.708	Negative charged surface: 284.818	Volume: 333.25
Hydrophobic surface: 469.323	Hydrophilic surface: 143.595

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.