MMsINC Database Search


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MMsINC code: MMs03344640

Type: Neutral
Formula: C₁₂H₁₄N₂+2

SMILES:

[n+]1(cc(ccc1)-c1ccc[n+](c1)C)C

InChI:

InChI=1/C12H14N2/c1-13-7-3-5-11(9-13)12-6-4-8-14(2)10-12/h3-10H,1-2H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1273 kcal/mol

Physical Properties
Molecular Weight: 186.258 g/mol	logS: -1.03422	SlogP: 1.721	Reactive groups: 0

Topological Properties
Globularity: 0.0119521	Sterimol/B1: 2.10356	Sterimol/B2: 2.51327	Sterimol/B3: 3.59464
Sterimol/B4: 5.69535	Sterimol/L: 12.9492

Surface and Volume Properties
Accessible surface: 410.789	Positive charged surface: 331.769	Negative charged surface: 68.3992	Volume: 198.875
Hydrophobic surface: 299.725	Hydrophilic surface: 111.064

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.