MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

PUBCHEM-ZINC05758326

MMsINC code: MMs03372899

Type: Ionized
Formula: C₁₁H₂₆N+

SMILES:

[NH+](CCCCCCC(C)C)(C)C

InChI:

InChI=1/C11H25N/c1-11(2)9-7-5-6-8-10-12(3)4/h11H,5-10H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.7441 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 172.336 g/mol	logS: -3.08434	SlogP: 1.7374	Reactive groups: 0

Topological Properties
Globularity: 0.0355029	Sterimol/B1: 2.20096	Sterimol/B2: 2.67412	Sterimol/B3: 3.05211
Sterimol/B4: 4.9662	Sterimol/L: 15.95

Surface and Volume Properties
Accessible surface: 472.289	Positive charged surface: 422.604	Negative charged surface: 49.6853	Volume: 225.5
Hydrophobic surface: 378.081	Hydrophilic surface: 94.208

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:

Parent related molecule:

MMs03372898
PUBCHEM-ZINC05758326