MMsINC Database Search


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MMsINC code: MMs02321542

Type: Neutral
Formula: C₁₈H₃₈N₂+2

SMILES:

[NH+](CCCCCC[NH+]1CC2C(CCCC2)C1)(CC)CC

InChI:

InChI=1/C18H36N2/c1-3-19(4-2)13-9-5-6-10-14-20-15-17-11-7-8-12-18(17)16-20/h17-18H,3-16H2,1-2H3/p+2/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.851 kcal/mol

Physical Properties
Molecular Weight: 282.516 g/mol	logS: -2.68336	SlogP: 1.1764	Reactive groups: 0

Topological Properties
Globularity: 0.0455242	Sterimol/B1: 2.4356	Sterimol/B2: 3.37661	Sterimol/B3: 3.95322
Sterimol/B4: 6.15253	Sterimol/L: 18.7872

Surface and Volume Properties
Accessible surface: 616.737	Positive charged surface: 544.555	Negative charged surface: 72.1829	Volume: 340.5
Hydrophobic surface: 531.86	Hydrophilic surface: 84.877

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

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

MMs02321543
NCID-ZINC01688953