MMsINC Database Search


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MMsINC code: MMs00855658

Type: Neutral
Formula: C₁₇H₁₈FN₂+

SMILES:

Fc1ccccc1Cn1c2c([nH+]c1CCC)cccc2

InChI:

InChI=1/C17H17FN2/c1-2-7-17-19-15-10-5-6-11-16(15)20(17)12-13-8-3-4-9-14(13)18/h3-6,8-11H,2,7,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4148 kcal/mol

Physical Properties
Molecular Weight: 269.343 g/mol	logS: -4.44636	SlogP: 3.86167	Reactive groups: 0

Topological Properties
Globularity: 0.141075	Sterimol/B1: 2.24619	Sterimol/B2: 3.33923	Sterimol/B3: 3.46027
Sterimol/B4: 9.27042	Sterimol/L: 12.8853

Surface and Volume Properties
Accessible surface: 503.163	Positive charged surface: 325.085	Negative charged surface: 178.077	Volume: 275.75
Hydrophobic surface: 436.001	Hydrophilic surface: 67.162

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

MMs00855659
CHEMDIV-ZINC00616816