MMsINC Database Search


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MMsINC code: MMs01297335

Type: Neutral
Formula: C₁₅H₂₁F₃N₂O

SMILES:

FC(F)(F)c1cc(NC(=O)CN(CCC)CCC)ccc1

InChI:

InChI=1/C15H21F3N2O/c1-3-8-20(9-4-2)11-14(21)19-13-7-5-6-12(10-13)15(16,17)18/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1302 kcal/mol

Physical Properties
Molecular Weight: 302.34 g/mol	logS: -3.59937	SlogP: 4.0774	Reactive groups: 0

Topological Properties
Globularity: 0.134728	Sterimol/B1: 2.3511	Sterimol/B2: 3.76387	Sterimol/B3: 5.05979
Sterimol/B4: 8.1628	Sterimol/L: 14.8446

Surface and Volume Properties
Accessible surface: 565.503	Positive charged surface: 332.387	Negative charged surface: 233.116	Volume: 284.75
Hydrophobic surface: 378.548	Hydrophilic surface: 186.955

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

MMs01297336
ENAMINE-ZINC03180166