MMsINC Database Search


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MMsINC code: MMs03175350

Type: Neutral
Formula: C₁₄H₁₆N₂+2

SMILES:

[n+]1(ccc(cc1)\C=C\c1cc[n+](cc1)C)C

InChI:

InChI=1/C14H16N2/c1-15-9-5-13(6-10-15)3-4-14-7-11-16(2)12-8-14/h3-12H,1-2H3/q+2/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5033 kcal/mol

Physical Properties
Molecular Weight: 212.296 g/mol	logS: -1.48202	SlogP: 2.2244	Reactive groups: 0

Topological Properties
Globularity: 0.0056952	Sterimol/B1: 2.10144	Sterimol/B2: 2.51312	Sterimol/B3: 3.69269
Sterimol/B4: 4.1524	Sterimol/L: 16.0099

Surface and Volume Properties
Accessible surface: 474.02	Positive charged surface: 380.95	Negative charged surface: 93.0695	Volume: 231.375
Hydrophobic surface: 353.526	Hydrophilic surface: 120.494

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.