MMsINC Database Search


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MMsINC code: MMs03003966

Type: Neutral
Formula: C₁₂H₁₆N+

SMILES:

[N+](Cc1ccccc1)(CC#C)(C)C

InChI:

InChI=1/C12H16N/c1-4-10-13(2,3)11-12-8-6-5-7-9-12/h1,5-9H,10-11H2,2-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6434 kcal/mol

Physical Properties
Molecular Weight: 174.267 g/mol	logS: -2.0446	SlogP: 2.16261	Reactive groups: 0

Topological Properties
Globularity: 0.153891	Sterimol/B1: 2.41985	Sterimol/B2: 2.62298	Sterimol/B3: 3.98393
Sterimol/B4: 4.81807	Sterimol/L: 12.777

Surface and Volume Properties
Accessible surface: 395.427	Positive charged surface: 257.992	Negative charged surface: 137.435	Volume: 198.875
Hydrophobic surface: 339.354	Hydrophilic surface: 56.073

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.