MMsINC Database Search


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MMsINC code: MMs00690376

Type: Neutral
Formula: C₁₆H₂₀N+

SMILES:

[n+]1(ccccc1CCc1ccccc1)C(C)C

InChI:

InChI=1/C16H20N/c1-14(2)17-13-7-6-10-16(17)12-11-15-8-4-3-5-9-15/h3-10,13-14H,11-12H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2765 kcal/mol

Physical Properties
Molecular Weight: 226.343 g/mol	logS: -2.6681	SlogP: 3.43564	Reactive groups: 0

Topological Properties
Globularity: 0.0812878	Sterimol/B1: 2.3334	Sterimol/B2: 2.5247	Sterimol/B3: 4.8872
Sterimol/B4: 7.23914	Sterimol/L: 13.9183

Surface and Volume Properties
Accessible surface: 471.152	Positive charged surface: 292.388	Negative charged surface: 178.764	Volume: 257.25
Hydrophobic surface: 423.29	Hydrophilic surface: 47.862

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.