MMsINC Database Search


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MMsINC code: MMs00762745

Type: Tautomer
Formula: C₁₉H₂₉F₃N₂+2

SMILES:

FC(F)(F)c1ccccc1C[NH+]1CC[NH+](CC1)C1CCCCCC1

InChI:

InChI=1/C19H27F3N2/c20-19(21,22)18-10-6-5-7-16(18)15-23-11-13-24(14-12-23)17-8-3-1-2-4-9-17/h5-7,10,17H,1-4,8-9,11-15H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.078 kcal/mol

Physical Properties
Molecular Weight: 342.449 g/mol	logS: -4.29719	SlogP: 2.2895	Reactive groups: 0

Topological Properties
Globularity: 0.092492	Sterimol/B1: 2.21995	Sterimol/B2: 2.94163	Sterimol/B3: 5.48946
Sterimol/B4: 5.72463	Sterimol/L: 16.8371

Surface and Volume Properties
Accessible surface: 574.366	Positive charged surface: 401.429	Negative charged surface: 172.936	Volume: 337.875
Hydrophobic surface: 469.877	Hydrophilic surface: 104.489

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00762744
CHEMBRIDGE-ZINC04134069