MMsINC Database Search


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MMsINC code: MMs03521168

Type: Neutral
Formula: C₁₈H₂₈N+

SMILES:

[N+]1(CCCCC1)(C)C1(CCCCC1)c1ccccc1

InChI:

InChI=1/C18H28N/c1-19(15-9-4-10-16-19)18(13-7-3-8-14-18)17-11-5-2-6-12-17/h2,5-6,11-12H,3-4,7-10,13-16H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.238 kcal/mol

Physical Properties
Molecular Weight: 258.429 g/mol	logS: -3.35124	SlogP: 4.788	Reactive groups: 0

Topological Properties
Globularity: 0.321455	Sterimol/B1: 2.28675	Sterimol/B2: 4.43941	Sterimol/B3: 5.48012
Sterimol/B4: 5.71923	Sterimol/L: 11.4816

Surface and Volume Properties
Accessible surface: 465.703	Positive charged surface: 356.404	Negative charged surface: 109.298	Volume: 284
Hydrophobic surface: 446.63	Hydrophilic surface: 19.073

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.