MMsINC Database Search


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

MMsINC code: MMs01392464

Type: Neutral
Formula: C₁₈H₁₇F₃N₂O₂

SMILES:

FC(F)(F)C=1C=CC(=O)N(C=1)CC(=O)NC1CCCc2c1cccc2

InChI:

InChI=1/C18H17F3N2O2/c19-18(20,21)13-8-9-17(25)23(10-13)11-16(24)22-15-7-3-5-12-4-1-2-6-14(12)15/h1-2,4,6,8-10,15H,3,5,7,11H2,(H,22,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.099 kcal/mol

Physical Properties
Molecular Weight: 350.34 g/mol	logS: -4.51826	SlogP: 3.54017	Reactive groups: 0

Topological Properties
Globularity: 0.0608146	Sterimol/B1: 2.4642	Sterimol/B2: 3.30521	Sterimol/B3: 4.13689
Sterimol/B4: 7.4091	Sterimol/L: 15.3651

Surface and Volume Properties
Accessible surface: 560.373	Positive charged surface: 286.22	Negative charged surface: 274.153	Volume: 304.125
Hydrophobic surface: 387.602	Hydrophilic surface: 172.771

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.