MMsINC Database Search


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MMsINC code: MMs02614625

Type: Neutral
Formula: C₂₁H₁₉F₃N₄

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(N2CCCCC2)c1)-c1ncccc1

InChI:

InChI=1/C21H19F3N4/c22-21(23,24)16-8-6-7-15(13-16)18-14-19(28-11-4-1-5-12-28)27-20(26-18)17-9-2-3-10-25-17/h2-3,6-10,13-14H,1,4-5,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.804 kcal/mol

Physical Properties
Molecular Weight: 384.405 g/mol	logS: -6.12861	SlogP: 5.5262	Reactive groups: 0

Topological Properties
Globularity: 0.0286606	Sterimol/B1: 2.98587	Sterimol/B2: 3.24426	Sterimol/B3: 3.31245
Sterimol/B4: 11.0224	Sterimol/L: 16.2354

Surface and Volume Properties
Accessible surface: 628.146	Positive charged surface: 358.951	Negative charged surface: 265.011	Volume: 347.5
Hydrophobic surface: 470.861	Hydrophilic surface: 157.285

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.