MMsINC Database Search


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MMsINC code: MMs00869274

Type: Ionized
Formula: C₂₀H₂₀F₂NO+

SMILES:

Fc1ccccc1C[NH2+]CCC(c1ccc(F)cc1)c1occc1

InChI:

InChI=1/C20H19F2NO/c21-17-9-7-15(8-10-17)18(20-6-3-13-24-20)11-12-23-14-16-4-1-2-5-19(16)22/h1-10,13,18,23H,11-12,14H2/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2847 kcal/mol

Physical Properties
Molecular Weight: 328.382 g/mol	logS: -5.11612	SlogP: 4.1098	Reactive groups: 0

Topological Properties
Globularity: 0.104445	Sterimol/B1: 3.15822	Sterimol/B2: 4.29535	Sterimol/B3: 4.71381
Sterimol/B4: 6.77353	Sterimol/L: 16.7851

Surface and Volume Properties
Accessible surface: 602.78	Positive charged surface: 340.255	Negative charged surface: 262.525	Volume: 321.5
Hydrophobic surface: 577.002	Hydrophilic surface: 25.778

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

MMs00869273
CHEMDIV-ZINC01900286