MMsINC Database Search


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MMsINC code: MMs00416115

Type: Neutral
Formula: C₂₁H₂₇F₃N₄O

SMILES:

FC(F)(F)c1cc(ccc1)C1(O)CCN(CC1)c1nc(cc(n1)N(CC)CC)C

InChI:

InChI=1/C21H27F3N4O/c1-4-27(5-2)18-13-15(3)25-19(26-18)28-11-9-20(29,10-12-28)16-7-6-8-17(14-16)21(22,23)24/h6-8,13-14,29H,4-5,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1705 kcal/mol

Physical Properties
Molecular Weight: 408.468 g/mol	logS: -5.19766	SlogP: 4.76102	Reactive groups: 0

Topological Properties
Globularity: 0.0759361	Sterimol/B1: 2.37339	Sterimol/B2: 4.84964	Sterimol/B3: 5.87255
Sterimol/B4: 6.51433	Sterimol/L: 18.9732

Surface and Volume Properties
Accessible surface: 672.189	Positive charged surface: 417.604	Negative charged surface: 254.585	Volume: 379.375
Hydrophobic surface: 453.865	Hydrophilic surface: 218.324

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.