MMsINC Database Search


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MMsINC code: MMs02318369

Type: Neutral
Formula: C₁₆H₁₆N₂+2

SMILES:

[n+]1(ccccc1)Cc1c2c([n+](cc1)C)cccc2

InChI:

InChI=1/C16H16N2/c1-17-12-9-14(13-18-10-5-2-6-11-18)15-7-3-4-8-16(15)17/h2-12H,13H2,1H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.089 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -2.22242	SlogP: 2.6257	Reactive groups: 0

Topological Properties
Globularity: 0.134161	Sterimol/B1: 2.83079	Sterimol/B2: 3.19313	Sterimol/B3: 4.55885
Sterimol/B4: 6.71831	Sterimol/L: 12.4245

Surface and Volume Properties
Accessible surface: 453.904	Positive charged surface: 319.68	Negative charged surface: 130.155	Volume: 247.625
Hydrophobic surface: 379.036	Hydrophilic surface: 74.868

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.