MMsINC Database Search


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MMsINC code: MMs02841322

Type: Neutral
Formula: C₁₈H₃₄N₂+2

SMILES:

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

InChI:

InChI=1/C18H34N2/c1-7-19(3,4)16-10-9-11-17-12-14-18(15-13-17)20(5,6)8-2/h12-15H,7-11,16H2,1-6H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.2 kcal/mol

Physical Properties
Molecular Weight: 278.484 g/mol	logS: -2.35586	SlogP: 3.69237	Reactive groups: 0

Topological Properties
Globularity: 0.0497107	Sterimol/B1: 2.81947	Sterimol/B2: 3.37705	Sterimol/B3: 4.32682
Sterimol/B4: 4.54595	Sterimol/L: 18.6

Surface and Volume Properties
Accessible surface: 581.837	Positive charged surface: 475.122	Negative charged surface: 106.715	Volume: 328
Hydrophobic surface: 463.899	Hydrophilic surface: 117.938

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.