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MMsINC code: MMs02115879

Type: Neutral
Formula: C₁₈H₂₈N₄+2

SMILES:

[nH+]1c2cc(N3CC[NH+](CC3)C)ccc2[nH]c1C1CCCCC1

InChI:

InChI=1/C18H26N4/c1-21-9-11-22(12-10-21)15-7-8-16-17(13-15)20-18(19-16)14-5-3-2-4-6-14/h7-8,13-14H,2-6,9-12H2,1H3,(H,19,20)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2573 kcal/mol

Physical Properties
Molecular Weight: 300.45 g/mol	logS: -3.56939	SlogP: 1.3644	Reactive groups: 0

Topological Properties
Globularity: 0.0527227	Sterimol/B1: 2.18515	Sterimol/B2: 3.07125	Sterimol/B3: 4.35777
Sterimol/B4: 7.10952	Sterimol/L: 18.034

Surface and Volume Properties
Accessible surface: 586.952	Positive charged surface: 508.421	Negative charged surface: 78.5315	Volume: 320.5
Hydrophobic surface: 468.643	Hydrophilic surface: 118.309

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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

MMs02115881
KEYORGANICS-ZINC04003183