MMsINC Database Search


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MMsINC code: MMs02841615

Type: Neutral
Formula: C₂₁H₄₀N₂+2

SMILES:

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

InChI:

InChI=1/C21H40N2/c1-7-22(8-2,9-3)19-13-14-20-15-17-21(18-16-20)23(10-4,11-5)12-6/h15-18H,7-14,19H2,1-6H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.504 kcal/mol

Physical Properties
Molecular Weight: 320.565 g/mol	logS: -3.14948	SlogP: 4.86267	Reactive groups: 0

Topological Properties
Globularity: 0.0941982	Sterimol/B1: 4.26925	Sterimol/B2: 4.49974	Sterimol/B3: 4.65438
Sterimol/B4: 4.74313	Sterimol/L: 17.5759

Surface and Volume Properties
Accessible surface: 614.612	Positive charged surface: 453.734	Negative charged surface: 160.877	Volume: 374.75
Hydrophobic surface: 462.262	Hydrophilic surface: 152.35

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: 0

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Ions/Tautomers related molecules: no related molecules available.