MMsINC Database Search


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MMsINC code: MMs03261467

Type: Neutral
Formula: C₁₄H₁₆N+

SMILES:

[n+]1(ccccc1)CCc1ccc(cc1)C

InChI:

InChI=1/C14H16N/c1-13-5-7-14(8-6-13)9-12-15-10-3-2-4-11-15/h2-8,10-11H,9,12H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6408 kcal/mol

Physical Properties
Molecular Weight: 198.289 g/mol	logS: -2.29965	SlogP: 2.79159	Reactive groups: 0

Topological Properties
Globularity: 0.0258356	Sterimol/B1: 2.41671	Sterimol/B2: 3.02619	Sterimol/B3: 3.62141
Sterimol/B4: 3.6239	Sterimol/L: 15.1464

Surface and Volume Properties
Accessible surface: 449.604	Positive charged surface: 293.163	Negative charged surface: 156.442	Volume: 223
Hydrophobic surface: 414.716	Hydrophilic surface: 34.888

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.