MMsINC Database Search


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MMsINC code: MMs00441874

Type: Neutral
Formula: C₁₂H₁₇FN+

SMILES:

Fc1ccc(cc1)C1(CCCC1)C[NH3+]

InChI:

InChI=1/C12H16FN/c13-11-5-3-10(4-6-11)12(9-14)7-1-2-8-12/h3-6H,1-2,7-9,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6168 kcal/mol

Physical Properties
Molecular Weight: 194.273 g/mol	logS: -2.7138	SlogP: 1.8794	Reactive groups: 0

Topological Properties
Globularity: 0.381091	Sterimol/B1: 2.49398	Sterimol/B2: 3.50174	Sterimol/B3: 4.85868
Sterimol/B4: 5.47165	Sterimol/L: 10.7158

Surface and Volume Properties
Accessible surface: 394.75	Positive charged surface: 282.351	Negative charged surface: 112.399	Volume: 204.375
Hydrophobic surface: 332.879	Hydrophilic surface: 61.871

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

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Ions/Tautomers related molecules

MMs00441875
ASINEX-ZINC06660648