MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02295730

Type: Neutral
Formula: C₁₂H₁₇FN+

SMILES:

Fc1ccccc1C1([NH3+])CCCCC1

InChI:

InChI=1/C12H16FN/c13-11-7-3-2-6-10(11)12(14)8-4-1-5-9-12/h2-3,6-7H,1,4-5,8-9,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8524 kcal/mol

Physical Properties
Molecular Weight: 194.273 g/mol	logS: -2.79153	SlogP: 2.5385	Reactive groups: 0

Topological Properties
Globularity: 0.177012	Sterimol/B1: 2.97094	Sterimol/B2: 3.65357	Sterimol/B3: 3.65449
Sterimol/B4: 4.87285	Sterimol/L: 12.1824

Surface and Volume Properties
Accessible surface: 389.195	Positive charged surface: 274.832	Negative charged surface: 114.363	Volume: 204.625
Hydrophobic surface: 347.874	Hydrophilic surface: 41.321

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02295731
NCID-ZINC01657645