MMsINC Database Search


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MMsINC code: MMs02249296

Type: Tautomer
Formula: C₁₃H₃₀N₂+2

SMILES:

[NH+](CC[NH+]1CCCCCCC1)(CC)CC

InChI:

InChI=1/C13H28N2/c1-3-14(4-2)12-13-15-10-8-6-5-7-9-11-15/h3-13H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.904 kcal/mol

Physical Properties
Molecular Weight: 214.397 g/mol	logS: -1.4631	SlogP: -0.2399	Reactive groups: 0

Topological Properties
Globularity: 0.158269	Sterimol/B1: 2.39619	Sterimol/B2: 3.83261	Sterimol/B3: 4.52544
Sterimol/B4: 6.37957	Sterimol/L: 13.0193

Surface and Volume Properties
Accessible surface: 493.198	Positive charged surface: 419.439	Negative charged surface: 73.7588	Volume: 265.75
Hydrophobic surface: 421.777	Hydrophilic surface: 71.421

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs02249295
NCID-ZINC01594941