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MMsINC code: MMs00319116

Type: Neutral
Formula: C₁₂H₂₂N₂+2

SMILES:

[NH+](Cc1ccccc1C[NH3+])(CC)CC

InChI:

InChI=1/C12H20N2/c1-3-14(4-2)10-12-8-6-5-7-11(12)9-13/h5-8H,3-4,9-10,13H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6841 kcal/mol

Physical Properties
Molecular Weight: 194.322 g/mol	logS: -1.52689	SlogP: 0.386	Reactive groups: 0

Topological Properties
Globularity: 0.180887	Sterimol/B1: 2.31106	Sterimol/B2: 3.14128	Sterimol/B3: 4.87954
Sterimol/B4: 6.60018	Sterimol/L: 10.8324

Surface and Volume Properties
Accessible surface: 445.016	Positive charged surface: 339.765	Negative charged surface: 105.25	Volume: 229.25
Hydrophobic surface: 315.2	Hydrophilic surface: 129.816

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

MMs00319117
ASINEX-ZINC04218488