MMsINC Database Search


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MMsINC code: MMs01480159

Type: Neutral
Formula: C₁₈H₁₉F₃N₂O₂

SMILES:

FC(F)(F)C=1C=CC(=O)N(C=1)CC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C18H19F3N2O2/c1-13(7-8-14-5-3-2-4-6-14)22-16(24)12-23-11-15(18(19,20)21)9-10-17(23)25/h2-6,9-11,13H,7-8,12H2,1H3,(H,22,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1553 kcal/mol

Physical Properties
Molecular Weight: 352.356 g/mol	logS: -4.20785	SlogP: 3.38837	Reactive groups: 0

Topological Properties
Globularity: 0.0587084	Sterimol/B1: 2.10186	Sterimol/B2: 3.45044	Sterimol/B3: 3.95722
Sterimol/B4: 7.41622	Sterimol/L: 18.3683

Surface and Volume Properties
Accessible surface: 610.635	Positive charged surface: 305.222	Negative charged surface: 305.413	Volume: 317
Hydrophobic surface: 413.937	Hydrophilic surface: 196.698

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: no related molecules available.