MMsINC Database Search


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MMsINC code: MMs00023913

Type: Neutral
Formula: C₁₃H₁₈N+

SMILES:

[NH+]12CCC(CC1)(CC2)c1ccccc1

InChI:

InChI=1/C13H17N/c1-2-4-12(5-3-1)13-6-9-14(10-7-13)11-8-13/h1-5H,6-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3964 kcal/mol

Physical Properties
Molecular Weight: 188.294 g/mol	logS: -1.94552	SlogP: 1.0068	Reactive groups: 0

Topological Properties
Globularity: 0.169433	Sterimol/B1: 3.62389	Sterimol/B2: 3.65572	Sterimol/B3: 3.65639
Sterimol/B4: 3.7217	Sterimol/L: 11.8465

Surface and Volume Properties
Accessible surface: 397.023	Positive charged surface: 305.886	Negative charged surface: 91.1367	Volume: 209.5
Hydrophobic surface: 352.187	Hydrophilic surface: 44.836

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

MMs00023914
ALFAAESAR-ZINC02569467