MMsINC Database Search


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MMsINC code: MMs00996572

Type: Neutral
Formula: C₁₉H₂₂FN₂+

SMILES:

Fc1ccccc1Cn1c2c([nH+]c1CCCCC)cccc2

InChI:

InChI=1/C19H21FN2/c1-2-3-4-13-19-21-17-11-7-8-12-18(17)22(19)14-15-9-5-6-10-16(15)20/h5-12H,2-4,13-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9483 kcal/mol

Physical Properties
Molecular Weight: 297.397 g/mol	logS: -5.4768	SlogP: 4.64187	Reactive groups: 0

Topological Properties
Globularity: 0.0955744	Sterimol/B1: 3.4128	Sterimol/B2: 3.59754	Sterimol/B3: 4.64863
Sterimol/B4: 7.57977	Sterimol/L: 15.1449

Surface and Volume Properties
Accessible surface: 564.904	Positive charged surface: 377.002	Negative charged surface: 187.902	Volume: 311.75
Hydrophobic surface: 497.069	Hydrophilic surface: 67.835

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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Ions/Tautomers related molecules

MMs00996573
CHEMDIV-ZINC05545685