MMsINC Database Search


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MMsINC code: MMs00049442

Type: Neutral
Formula: C₁₆H₂₀N+

SMILES:

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

InChI:

InChI=1/C16H20N/c1-17(2,13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4722 kcal/mol

Physical Properties
Molecular Weight: 226.343 g/mol	logS: -2.89385	SlogP: 3.996	Reactive groups: 0

Topological Properties
Globularity: 0.115295	Sterimol/B1: 2.41842	Sterimol/B2: 2.87912	Sterimol/B3: 3.81131
Sterimol/B4: 4.81839	Sterimol/L: 14.1077

Surface and Volume Properties
Accessible surface: 458.314	Positive charged surface: 306.634	Negative charged surface: 151.681	Volume: 252.5
Hydrophobic surface: 420.329	Hydrophilic surface: 37.985

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.