MMsINC Database Search


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MMsINC code: MMs02841597

Type: Neutral
Formula: C₂₂H₄₂N₂+2

SMILES:

[N+](CC)(CC)(CC)c1ccc(cc1)CCCC[N+](CC)(CC)CC

InChI:

InChI=1/C22H42N2/c1-7-23(8-2,9-3)20-14-13-15-21-16-18-22(19-17-21)24(10-4,11-5)12-6/h16-19H,7-15,20H2,1-6H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.443 kcal/mol

Physical Properties
Molecular Weight: 334.592 g/mol	logS: -3.6647	SlogP: 5.25277	Reactive groups: 0

Topological Properties
Globularity: 0.0699542	Sterimol/B1: 4.0896	Sterimol/B2: 4.27198	Sterimol/B3: 4.55648
Sterimol/B4: 5.11685	Sterimol/L: 18.6372

Surface and Volume Properties
Accessible surface: 650.138	Positive charged surface: 488.544	Negative charged surface: 161.594	Volume: 392.625
Hydrophobic surface: 502.905	Hydrophilic surface: 147.233

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.