MMsINC Database Search


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MMsINC code: MMs01654225

Type: Neutral
Formula: C₁₆H₂₁F₃N₂O

SMILES:

FC(F)(F)c1ccccc1NC(=O)CN(C)C1CCCCC1

InChI:

InChI=1/C16H21F3N2O/c1-21(12-7-3-2-4-8-12)11-15(22)20-14-10-6-5-9-13(14)16(17,18)19/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9821 kcal/mol

Physical Properties
Molecular Weight: 314.351 g/mol	logS: -4.01255	SlogP: 4.2199	Reactive groups: 0

Topological Properties
Globularity: 0.0465265	Sterimol/B1: 2.78261	Sterimol/B2: 2.88769	Sterimol/B3: 4.0118
Sterimol/B4: 5.95124	Sterimol/L: 16.3258

Surface and Volume Properties
Accessible surface: 536.112	Positive charged surface: 325.704	Negative charged surface: 210.408	Volume: 288.75
Hydrophobic surface: 413.053	Hydrophilic surface: 123.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01654226
ENAMINE-ZINC06084657