MMsINC Database Search


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MMsINC code: MMs00165836

Type: Neutral
Formula: C₁₈H₂₄F₃N₃O

SMILES:

FC(F)(F)c1cc(N2CCN(CC2)C(=O)NC2CCCCC2)ccc1

InChI:

InChI=1/C18H24F3N3O/c19-18(20,21)14-5-4-8-16(13-14)23-9-11-24(12-10-23)17(25)22-15-6-2-1-3-7-15/h4-5,8,13,15H,1-3,6-7,9-12H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.843 kcal/mol

Physical Properties
Molecular Weight: 355.404 g/mol	logS: -3.89662	SlogP: 4.1812	Reactive groups: 0

Topological Properties
Globularity: 0.0479264	Sterimol/B1: 2.32016	Sterimol/B2: 3.26896	Sterimol/B3: 4.76748
Sterimol/B4: 5.92473	Sterimol/L: 18.4127

Surface and Volume Properties
Accessible surface: 594.336	Positive charged surface: 378.265	Negative charged surface: 216.071	Volume: 321.625
Hydrophobic surface: 445.851	Hydrophilic surface: 148.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.