MMsINC Database Search


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MMsINC code: MMs02291243

Type: Neutral
Formula: C₁₃H₁₄N+

SMILES:

[n+]1(ccccc1)CCc1ccccc1

InChI:

InChI=1/C13H14N/c1-3-7-13(8-4-1)9-12-14-10-5-2-6-11-14/h1-8,10-11H,9,12H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0075 kcal/mol

Physical Properties
Molecular Weight: 184.262 g/mol	logS: -1.82573	SlogP: 2.48317	Reactive groups: 0

Topological Properties
Globularity: 0.0289701	Sterimol/B1: 2.56081	Sterimol/B2: 2.87648	Sterimol/B3: 3.62237
Sterimol/B4: 3.62267	Sterimol/L: 14.179

Surface and Volume Properties
Accessible surface: 420.893	Positive charged surface: 266.352	Negative charged surface: 154.54	Volume: 204.25
Hydrophobic surface: 386.739	Hydrophilic surface: 34.154

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: no related molecules available.