MMsINC Database Search


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MMsINC code: MMs00255618

Type: Neutral
Formula: C₂₂H₃₄N₂+2

SMILES:

[n+]1(ccccc1C)CCCCCCCCCC[n+]1ccccc1C

InChI:

InChI=1/C22H34N2/c1-21-15-9-13-19-23(21)17-11-7-5-3-4-6-8-12-18-24-20-14-10-16-22(24)2/h9-10,13-16,19-20H,3-8,11-12,17-18H2,1-2H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1449 kcal/mol

Physical Properties
Molecular Weight: 326.528 g/mol	logS: -3.89692	SlogP: 5.23224	Reactive groups: 0

Topological Properties
Globularity: 0.0226802	Sterimol/B1: 2.34071	Sterimol/B2: 3.0123	Sterimol/B3: 3.52704
Sterimol/B4: 6.05527	Sterimol/L: 23.3228

Surface and Volume Properties
Accessible surface: 694.036	Positive charged surface: 520.637	Negative charged surface: 173.399	Volume: 378.375
Hydrophobic surface: 644.316	Hydrophilic surface: 49.72

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.