MMsINC Database Search


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

MMsINC code: MMs03031361

Type: Ionized
Formula: C₁₃H₂₈N+

SMILES:

[NH2+](C(CC1CCCCC1)(C)C)CCC

InChI:

InChI=1/C13H27N/c1-4-10-14-13(2,3)11-12-8-6-5-7-9-12/h12,14H,4-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5755 kcal/mol

Physical Properties
Molecular Weight: 198.374 g/mol	logS: -3.51953	SlogP: 2.7088	Reactive groups: 0

Topological Properties
Globularity: 0.118459	Sterimol/B1: 2.5853	Sterimol/B2: 3.22157	Sterimol/B3: 3.77881
Sterimol/B4: 6.69337	Sterimol/L: 13.3483

Surface and Volume Properties
Accessible surface: 463.679	Positive charged surface: 379.513	Negative charged surface: 84.1663	Volume: 245.25
Hydrophobic surface: 405.204	Hydrophilic surface: 58.475

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:

MMs03031360
PUBCHEM-ZINC03641520