MMsINC Database Search


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MMsINC code: MMs00107144

Type: Neutral
Formula: C₁₄H₁₅FN+

SMILES:

Fc1ccc(cc1)C[NH2+]Cc1ccccc1

InChI:

InChI=1/C14H14FN/c15-14-8-6-13(7-9-14)11-16-10-12-4-2-1-3-5-12/h1-9,16H,10-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2893 kcal/mol

Physical Properties
Molecular Weight: 216.279 g/mol	logS: -3.16387	SlogP: 2.6221	Reactive groups: 0

Topological Properties
Globularity: 0.118656	Sterimol/B1: 2.26878	Sterimol/B2: 3.64327	Sterimol/B3: 3.66151
Sterimol/B4: 4.78431	Sterimol/L: 14.2102

Surface and Volume Properties
Accessible surface: 461.235	Positive charged surface: 271.879	Negative charged surface: 189.356	Volume: 227.125
Hydrophobic surface: 432.143	Hydrophilic surface: 29.092

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

MMs00107145
ASINEX-ZINC00280823