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MMsINC code: MMs01378179

Type: Neutral
Formula: C₁₆H₁₇F₃N₂O₂

SMILES:

FC(F)(F)c1ccccc1C(=O)NCC(N(C)C)c1occc1

InChI:

InChI=1/C16H17F3N2O2/c1-21(2)13(14-8-5-9-23-14)10-20-15(22)11-6-3-4-7-12(11)16(17,18)19/h3-9,13H,10H2,1-2H3,(H,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3058 kcal/mol

Physical Properties
Molecular Weight: 326.318 g/mol	logS: -4.00492	SlogP: 3.7381	Reactive groups: 0

Topological Properties
Globularity: 0.076678	Sterimol/B1: 2.16377	Sterimol/B2: 3.83167	Sterimol/B3: 5.30627
Sterimol/B4: 5.69257	Sterimol/L: 15.3925

Surface and Volume Properties
Accessible surface: 541.359	Positive charged surface: 307.238	Negative charged surface: 234.121	Volume: 288.75
Hydrophobic surface: 431.358	Hydrophilic surface: 110.001

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01378180
ENAMINE-ZINC03333386