MMsINC Database Search


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MMsINC code: MMs02216758

Type: Neutral
Formula: C₁₂H₂₈N₂+2

SMILES:

[N+]1(CC[N+](CC1)(CC)CC)(CC)CC

InChI:

InChI=1/C12H28N2/c1-5-13(6-2)9-11-14(7-3,8-4)12-10-13/h5-12H2,1-4H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.496 kcal/mol

Physical Properties
Molecular Weight: 200.37 g/mol	logS: -0.58324	SlogP: 1.7132	Reactive groups: 0

Topological Properties
Globularity: 0.268777	Sterimol/B1: 2.38938	Sterimol/B2: 2.56753	Sterimol/B3: 4.79955
Sterimol/B4: 6.62725	Sterimol/L: 10.238

Surface and Volume Properties
Accessible surface: 413.315	Positive charged surface: 332.42	Negative charged surface: 80.8952	Volume: 233.5
Hydrophobic surface: 300.959	Hydrophilic surface: 112.356

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

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Ions/Tautomers related molecules: no related molecules available.