MMsINC Database Search


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MMsINC code: MMs02276837

Type: Neutral
Formula: C₂₀H₁₈F₃N₂O+

SMILES:

FC(F)(F)COc1cc2c3c([nH]c2cc1)c(c1c(c[n+](cc1)C)c3C)C

InChI:

InChI=1/C20H17F3N2O/c1-11-16-9-25(3)7-6-14(16)12(2)19-18(11)15-8-13(4-5-17(15)24-19)26-10-20(21,22)23/h4-9H,10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.924 kcal/mol

Physical Properties
Molecular Weight: 359.371 g/mol	logS: -5.77858	SlogP: 5.63584	Reactive groups: 0

Topological Properties
Globularity: 0.0117911	Sterimol/B1: 2.13997	Sterimol/B2: 2.63275	Sterimol/B3: 2.6446
Sterimol/B4: 8.106	Sterimol/L: 17.7345

Surface and Volume Properties
Accessible surface: 583.285	Positive charged surface: 324.401	Negative charged surface: 235.793	Volume: 322.125
Hydrophobic surface: 397.148	Hydrophilic surface: 186.137

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.