MMsINC Database Search


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MMsINC code: MMs00048966

Type: Ionized
Formula: C₂₀H₂₄F₃N₂O+

SMILES:

FC(F)(F)C([O-])C[NH+]1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H22F3N2O/c21-20(22,23)18(26)15-24-11-13-25(14-12-24)19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-19H,11-15H2/q-1/p+2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.417 kcal/mol

Physical Properties
Molecular Weight: 365.419 g/mol	logS: -3.97415	SlogP: 1.4362	Reactive groups: 0

Topological Properties
Globularity: 0.123153	Sterimol/B1: 2.40883	Sterimol/B2: 3.5877	Sterimol/B3: 4.01788
Sterimol/B4: 9.57391	Sterimol/L: 14.7213

Surface and Volume Properties
Accessible surface: 605.622	Positive charged surface: 342.102	Negative charged surface: 263.52	Volume: 344.75
Hydrophobic surface: 457.603	Hydrophilic surface: 148.019

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

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:

MMs00048965
APOLLO-ZINC01025881