MMsINC Database Search


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MMsINC code: MMs01759643

Type: Neutral
Formula: C₁₃H₁₆N+

SMILES:

[n+]1(cc2c(cc1CC)cccc2)CC

InChI:

InChI=1/C13H16N/c1-3-13-9-11-7-5-6-8-12(11)10-14(13)4-2/h5-10H,3-4H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8013 kcal/mol

Physical Properties
Molecular Weight: 186.278 g/mol	logS: -2.71661	SlogP: 2.97597	Reactive groups: 0

Topological Properties
Globularity: 0.0891556	Sterimol/B1: 2.18011	Sterimol/B2: 2.29453	Sterimol/B3: 3.94654
Sterimol/B4: 6.10096	Sterimol/L: 11.3443

Surface and Volume Properties
Accessible surface: 413.737	Positive charged surface: 268.634	Negative charged surface: 133.749	Volume: 207.875
Hydrophobic surface: 346.833	Hydrophilic surface: 66.904

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.