MMsINC Database Search


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MMsINC code: MMs03458975

Type: Neutral
Formula: C₁₂H₂₂N₂+2

SMILES:

[N+](Cc1[n+](cccc1)C)(CC)(CC)C

InChI:

InChI=1/C12H22N2/c1-5-14(4,6-2)11-12-9-7-8-10-13(12)3/h7-10H,5-6,11H2,1-4H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.981 kcal/mol

Physical Properties
Molecular Weight: 194.322 g/mol	logS: -0.54477	SlogP: 2.1231	Reactive groups: 0

Topological Properties
Globularity: 0.155659	Sterimol/B1: 2.45936	Sterimol/B2: 2.87995	Sterimol/B3: 3.75183
Sterimol/B4: 6.36918	Sterimol/L: 12.0058

Surface and Volume Properties
Accessible surface: 404.572	Positive charged surface: 321.1	Negative charged surface: 83.472	Volume: 220.875
Hydrophobic surface: 305.279	Hydrophilic surface: 99.293

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.