MMsINC Database Search


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MMsINC code: MMs00733924

Type: Neutral
Formula: C₁₅H₁₉F₃N₂O

SMILES:

FC(F)(F)c1cc(NC(=O)CN2CCC(CC2)C)ccc1

InChI:

InChI=1/C15H19F3N2O/c1-11-5-7-20(8-6-11)10-14(21)19-13-4-2-3-12(9-13)15(16,17)18/h2-4,9,11H,5-8,10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2715 kcal/mol

Physical Properties
Molecular Weight: 300.324 g/mol	logS: -3.81078	SlogP: 3.6873	Reactive groups: 0

Topological Properties
Globularity: 0.0645582	Sterimol/B1: 3.09996	Sterimol/B2: 3.25666	Sterimol/B3: 3.99852
Sterimol/B4: 5.59322	Sterimol/L: 15.6283

Surface and Volume Properties
Accessible surface: 527.974	Positive charged surface: 322.243	Negative charged surface: 205.731	Volume: 273.125
Hydrophobic surface: 370.401	Hydrophilic surface: 157.573

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

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Ions/Tautomers related molecules

MMs00733925
CHEMBRIDGE-ZINC02881147