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MMsINC code: MMs03413320

Type: Ionized
Formula: C₁₆H₂₆N+

SMILES:

[NH+](C(C)c1ccccc1)(CC)C1CCCCC1

InChI:

InChI=1/C16H25N/c1-3-17(16-12-8-5-9-13-16)14(2)15-10-6-4-7-11-15/h4,6-7,10-11,14,16H,3,5,8-9,12-13H2,1-2H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6515 kcal/mol

Physical Properties
Molecular Weight: 232.391 g/mol	logS: -3.3575	SlogP: 3.0806	Reactive groups: 0

Topological Properties
Globularity: 0.276095	Sterimol/B1: 2.28847	Sterimol/B2: 3.5471	Sterimol/B3: 4.10968
Sterimol/B4: 7.87437	Sterimol/L: 11.3669

Surface and Volume Properties
Accessible surface: 484.048	Positive charged surface: 352.672	Negative charged surface: 131.376	Volume: 273
Hydrophobic surface: 442.603	Hydrophilic surface: 41.445

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03413319
PUBCHEM-ZINC05845468