MMsINC Database Search


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MMsINC code: MMs02612708

Type: Neutral
Formula: C₂₁H₁₉F₃N₂O

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)N1CCC(CC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H19F3N2O/c22-21(23,24)16-5-3-4-15(12-16)20(27)26-10-8-14(9-11-26)18-13-25-19-7-2-1-6-17(18)19/h1-7,12-14,25H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2756 kcal/mol

Physical Properties
Molecular Weight: 372.39 g/mol	logS: -5.02778	SlogP: 5.518	Reactive groups: 0

Topological Properties
Globularity: 0.092202	Sterimol/B1: 2.47942	Sterimol/B2: 3.0105	Sterimol/B3: 5.4187
Sterimol/B4: 5.80529	Sterimol/L: 18.0988

Surface and Volume Properties
Accessible surface: 603.7	Positive charged surface: 310.671	Negative charged surface: 289.179	Volume: 336.375
Hydrophobic surface: 423.689	Hydrophilic surface: 180.011

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.