MMsINC Database Search


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MMsINC code: MMs02216674

Type: Neutral
Formula: C₁₅H₁₉N₂+

SMILES:

[n+]1(ccccc1)CCN(CC)c1ccccc1

InChI:

InChI=1/C15H19N2/c1-2-17(15-9-5-3-6-10-15)14-13-16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1356 kcal/mol

Physical Properties
Molecular Weight: 227.331 g/mol	logS: -2.04532	SlogP: 2.767	Reactive groups: 0

Topological Properties
Globularity: 0.0527029	Sterimol/B1: 2.20857	Sterimol/B2: 2.49153	Sterimol/B3: 3.92307
Sterimol/B4: 7.94588	Sterimol/L: 14.3606

Surface and Volume Properties
Accessible surface: 475.521	Positive charged surface: 318.037	Negative charged surface: 157.484	Volume: 251.75
Hydrophobic surface: 408.602	Hydrophilic surface: 66.919

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.