MMsINC Database Search


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MMsINC code: MMs03411617

Type: Ionized
Formula: C₁₂H₂₆N₂+2

SMILES:

[NH3+]C1CCCCC1C1CCCCC1[NH3+]

InChI:

InChI=1/C12H24N2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h9-12H,1-8,13-14H2/p+2/t9-,10-,11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0377 kcal/mol

Physical Properties
Molecular Weight: 198.354 g/mol	logS: -1.61588	SlogP: 0.5878	Reactive groups: 0

Topological Properties
Globularity: 0.198054	Sterimol/B1: 2.41937	Sterimol/B2: 2.99564	Sterimol/B3: 4.28606
Sterimol/B4: 4.95749	Sterimol/L: 12.3376

Surface and Volume Properties
Accessible surface: 426.276	Positive charged surface: 373.827	Negative charged surface: 52.4489	Volume: 231.875
Hydrophobic surface: 328.797	Hydrophilic surface: 97.479

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 4

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:

MMs03411616
PUBCHEM-ZINC05842601