MMsINC Database Search


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MMsINC code: MMs02997461

Type: Neutral
Formula: C₁₆H₂₀N+

SMILES:

[n+]1(cc(ccc1C)CC)CCc1ccccc1

InChI:

InChI=1/C16H20N/c1-3-15-10-9-14(2)17(13-15)12-11-16-7-5-4-6-8-16/h4-10,13H,3,11-12H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9102 kcal/mol

Physical Properties
Molecular Weight: 226.343 g/mol	logS: -2.81481	SlogP: 3.35396	Reactive groups: 0

Topological Properties
Globularity: 0.0449731	Sterimol/B1: 2.22498	Sterimol/B2: 2.45212	Sterimol/B3: 3.69004
Sterimol/B4: 7.11532	Sterimol/L: 14.4272

Surface and Volume Properties
Accessible surface: 484.528	Positive charged surface: 313.157	Negative charged surface: 171.372	Volume: 254.375
Hydrophobic surface: 441.83	Hydrophilic surface: 42.698

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.