MMsINC Database Search


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MMsINC code: MMs01293337

Type: Neutral
Formula: C₁₄H₁₈N+

SMILES:

[n+]1(c2c(cccc2)ccc1)CCCCC

InChI:

InChI=1/C14H18N/c1-2-3-6-11-15-12-7-9-13-8-4-5-10-14(13)15/h4-5,7-10,12H,2-3,6,11H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0998 kcal/mol

Physical Properties
Molecular Weight: 200.305 g/mol	logS: -3.40246	SlogP: 3.5839	Reactive groups: 0

Topological Properties
Globularity: 0.0608684	Sterimol/B1: 2.69337	Sterimol/B2: 3.46879	Sterimol/B3: 4.50302
Sterimol/B4: 5.41862	Sterimol/L: 13.662

Surface and Volume Properties
Accessible surface: 449.281	Positive charged surface: 307.179	Negative charged surface: 136.974	Volume: 226.25
Hydrophobic surface: 400.22	Hydrophilic surface: 49.061

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.