MMsINC Database Search


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MMsINC code: MMs03521396

Type: Neutral
Formula: C₁₂H₁₄N₂+2

SMILES:

[n+]1(ccccc1-c1[n+](cccc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7579 kcal/mol

Physical Properties
Molecular Weight: 186.258 g/mol	logS: -0.97182	SlogP: 1.721	Reactive groups: 0

Topological Properties
Globularity: 0.232957	Sterimol/B1: 2.35256	Sterimol/B2: 2.50753	Sterimol/B3: 4.39009
Sterimol/B4: 6.03955	Sterimol/L: 12.0462

Surface and Volume Properties
Accessible surface: 390.571	Positive charged surface: 300.116	Negative charged surface: 90.4555	Volume: 199.25
Hydrophobic surface: 322.474	Hydrophilic surface: 68.097

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.