MMsINC Database Search


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MMsINC code: MMs03411347

Type: Ionized
Formula: C₁₂H₂₆N₂+2

SMILES:

[NH2+]1CCCCC1CCC1[NH2+]CCCC1

InChI:

InChI=1/C12H24N2/c1-3-9-13-11(5-1)7-8-12-6-2-4-10-14-12/h11-14H,1-10H2/p+2/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3549 kcal/mol

Physical Properties
Molecular Weight: 198.354 g/mol	logS: -0.98748	SlogP: -0.0016	Reactive groups: 0

Topological Properties
Globularity: 0.0764278	Sterimol/B1: 2.44909	Sterimol/B2: 2.64303	Sterimol/B3: 3.58134
Sterimol/B4: 4.23507	Sterimol/L: 14.522

Surface and Volume Properties
Accessible surface: 455.887	Positive charged surface: 410.799	Negative charged surface: 45.0878	Volume: 231.5
Hydrophobic surface: 390.97	Hydrophilic surface: 64.917

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

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Parent related molecule:

MMs03411346
PUBCHEM-ZINC05842132