MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02150704

Type: Neutral
Formula: C₁₈H₂₂F₃N₅O₂

SMILES:

FC(F)(F)c1oc(cc1NC(=O)N1CCN(CC1)c1ncc(cn1)CCC)C

InChI:

InChI=1/C18H22F3N5O2/c1-3-4-13-10-22-16(23-11-13)25-5-7-26(8-6-25)17(27)24-14-9-12(2)28-15(14)18(19,20)21/h9-11H,3-8H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4732 kcal/mol

Physical Properties
Molecular Weight: 397.401 g/mol	logS: -5.00981	SlogP: 4.01489	Reactive groups: 0

Topological Properties
Globularity: 0.0302554	Sterimol/B1: 2.90353	Sterimol/B2: 3.99701	Sterimol/B3: 4.41041
Sterimol/B4: 4.99453	Sterimol/L: 21.1278

Surface and Volume Properties
Accessible surface: 656.341	Positive charged surface: 432.068	Negative charged surface: 224.273	Volume: 350.5
Hydrophobic surface: 461.185	Hydrophilic surface: 195.156

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.