MMsINC Database Search


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MMsINC code: MMs02278338

Type: Neutral
Formula: C₁₆H₂₂N₂+2

SMILES:

[n+]1(ccc(cc1)C)CCCC[n+]1ccc(cc1)C

InChI:

InChI=1/C16H22N2/c1-15-5-11-17(12-6-15)9-3-4-10-18-13-7-16(2)8-14-18/h5-8,11-14H,3-4,9-10H2,1-2H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5865 kcal/mol

Physical Properties
Molecular Weight: 242.366 g/mol	logS: -1.75356	SlogP: 2.89164	Reactive groups: 0

Topological Properties
Globularity: 0.0289204	Sterimol/B1: 2.67896	Sterimol/B2: 3.5861	Sterimol/B3: 3.62117
Sterimol/B4: 3.62409	Sterimol/L: 18.4409

Surface and Volume Properties
Accessible surface: 540.206	Positive charged surface: 409.954	Negative charged surface: 130.253	Volume: 274.125
Hydrophobic surface: 470.155	Hydrophilic surface: 70.051

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.