MMsINC Database Search


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MMsINC code: MMs03232435

Type: Neutral
Formula: C₁₄H₁₆N+

SMILES:

[n+]1(ccccc1)C(C)(C)c1ccccc1

InChI:

InChI=1/C14H16N/c1-14(2,13-9-5-3-6-10-13)15-11-7-4-8-12-15/h3-12H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8045 kcal/mol

Physical Properties
Molecular Weight: 198.289 g/mol	logS: -2.41868	SlogP: 3.069	Reactive groups: 0

Topological Properties
Globularity: 0.304645	Sterimol/B1: 2.1196	Sterimol/B2: 2.83173	Sterimol/B3: 4.77373
Sterimol/B4: 6.06852	Sterimol/L: 11.6042

Surface and Volume Properties
Accessible surface: 416.891	Positive charged surface: 254.789	Negative charged surface: 162.102	Volume: 216.625
Hydrophobic surface: 371.315	Hydrophilic surface: 45.576

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.