MMsINC Database Search


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MMsINC code: MMs03154908

Type: Ionized
Formula: C₁₂H₁₉FN+

SMILES:

Fc1ccccc1C[NH+](CCCC)C

InChI:

InChI=1/C12H18FN/c1-3-4-9-14(2)10-11-7-5-6-8-12(11)13/h5-8H,3-4,9-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0176 kcal/mol

Physical Properties
Molecular Weight: 196.289 g/mol	logS: -2.57112	SlogP: 1.9069	Reactive groups: 0

Topological Properties
Globularity: 0.0740387	Sterimol/B1: 3.3015	Sterimol/B2: 3.55672	Sterimol/B3: 3.6091
Sterimol/B4: 4.35382	Sterimol/L: 14.7842

Surface and Volume Properties
Accessible surface: 443.102	Positive charged surface: 319.518	Negative charged surface: 123.585	Volume: 219.625
Hydrophobic surface: 394.571	Hydrophilic surface: 48.531

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:

Parent related molecule:

MMs03154907
PUBCHEM-ZINC04680710