MMsINC Database Search


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MMsINC code: MMs02157475

Type: Neutral
Formula: C₁₈H₂₀F₃N₅O₂

SMILES:

FC(F)(F)c1nc(ncc1)N1CCC(NC(=O)Nc2ccccc2OC)CC1

InChI:

InChI=1/C18H20F3N5O2/c1-28-14-5-3-2-4-13(14)24-17(27)23-12-7-10-26(11-8-12)16-22-9-6-15(25-16)18(19,20)21/h2-6,9,12H,7-8,10-11H2,1H3,(H2,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6923 kcal/mol

Physical Properties
Molecular Weight: 395.385 g/mol	logS: -4.46677	SlogP: 3.606	Reactive groups: 0

Topological Properties
Globularity: 0.0664525	Sterimol/B1: 2.39034	Sterimol/B2: 3.1746	Sterimol/B3: 5.21712
Sterimol/B4: 6.26965	Sterimol/L: 19.1877

Surface and Volume Properties
Accessible surface: 651.866	Positive charged surface: 432.562	Negative charged surface: 219.304	Volume: 341.5
Hydrophobic surface: 453.585	Hydrophilic surface: 198.281

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.