MMsINC Database Search


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MMsINC code: MMs00358899

Type: Neutral
Formula: C₁₇H₁₉F₃N₂O

SMILES:

FC(F)(F)Oc1ccc(cc1)-c1ncc(cn1)CCCCCC

InChI:

InChI=1/C17H19F3N2O/c1-2-3-4-5-6-13-11-21-16(22-12-13)14-7-9-15(10-8-14)23-17(18,19)20/h7-12H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1403 kcal/mol

Physical Properties
Molecular Weight: 324.346 g/mol	logS: -6.8993	SlogP: 5.58487	Reactive groups: 0

Topological Properties
Globularity: 0.03908	Sterimol/B1: 2.41961	Sterimol/B2: 2.7765	Sterimol/B3: 4.95019
Sterimol/B4: 5.07168	Sterimol/L: 21.0509

Surface and Volume Properties
Accessible surface: 592.988	Positive charged surface: 353.618	Negative charged surface: 232.882	Volume: 301.625
Hydrophobic surface: 430.308	Hydrophilic surface: 162.68

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.