MMsINC Database Search


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MMsINC code: MMs02305612

Type: Neutral
Formula: C₁₆H₂₂N₂+2

SMILES:

[n+]1(cc(ccc1)C)CCCC[n+]1cc(ccc1)C

InChI:

InChI=1/C16H22N2/c1-15-7-5-11-17(13-15)9-3-4-10-18-12-6-8-16(2)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)=71.4557 kcal/mol

Physical Properties
Molecular Weight: 242.366 g/mol	logS: -1.12666	SlogP: 2.89164	Reactive groups: 0

Topological Properties
Globularity: 0.030877	Sterimol/B1: 2.23205	Sterimol/B2: 2.85094	Sterimol/B3: 3.3226
Sterimol/B4: 6.13533	Sterimol/L: 16.3451

Surface and Volume Properties
Accessible surface: 535.01	Positive charged surface: 399.23	Negative charged surface: 135.78	Volume: 274
Hydrophobic surface: 476.125	Hydrophilic surface: 58.885

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.