MMsINC Database Search


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MMsINC code: MMs02353731

Type: Neutral
Formula: C₁₄H₃₂N+

SMILES:

[NH+](CCC(CCCC)(CCCC)C)(C)C

InChI:

InChI=1/C14H31N/c1-6-8-10-14(3,11-9-7-2)12-13-15(4)5/h6-13H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9015 kcal/mol

Physical Properties
Molecular Weight: 214.417 g/mol	logS: -4.63	SlogP: 2.9077	Reactive groups: 0

Topological Properties
Globularity: 0.141331	Sterimol/B1: 3.01144	Sterimol/B2: 3.07076	Sterimol/B3: 4.09318
Sterimol/B4: 7.74047	Sterimol/L: 14.7851

Surface and Volume Properties
Accessible surface: 521.444	Positive charged surface: 445.004	Negative charged surface: 76.4402	Volume: 278.25
Hydrophobic surface: 411.491	Hydrophilic surface: 109.953

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02353732
NCID-ZINC01730868