MMsINC Database Search


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MMsINC code: MMs03157144

Type: Ionized
Formula: C₁₃H₁₉FN+

SMILES:

Fc1ccccc1C[NH+]1CCC(CC1)C

InChI:

InChI=1/C13H18FN/c1-11-6-8-15(9-7-11)10-12-4-2-3-5-13(12)14/h2-5,11H,6-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4749 kcal/mol

Physical Properties
Molecular Weight: 208.3 g/mol	logS: -2.79629	SlogP: 1.9069	Reactive groups: 0

Topological Properties
Globularity: 0.123843	Sterimol/B1: 2.59165	Sterimol/B2: 3.14832	Sterimol/B3: 3.54223
Sterimol/B4: 4.78651	Sterimol/L: 13.5656

Surface and Volume Properties
Accessible surface: 431.911	Positive charged surface: 309.672	Negative charged surface: 122.239	Volume: 224.875
Hydrophobic surface: 396.081	Hydrophilic surface: 35.83

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:

MMs03157143
PUBCHEM-ZINC04689825