MMsINC Database Search


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MMsINC code: MMs00048947

Type: Neutral
Formula: C₂₄H₂₂N₂+2

SMILES:

[n+]1(ccc(cc1)-c1cc[n+](cc1)Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C24H22N2/c1-3-7-21(8-4-1)19-25-15-11-23(12-16-25)24-13-17-26(18-14-24)20-22-9-5-2-6-10-22/h1-18H,19-20H2/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.896 kcal/mol

Physical Properties
Molecular Weight: 338.454 g/mol	logS: -4.57002	SlogP: 4.558	Reactive groups: 0

Topological Properties
Globularity: 0.0914889	Sterimol/B1: 2.50414	Sterimol/B2: 3.62566	Sterimol/B3: 3.63933
Sterimol/B4: 6.13154	Sterimol/L: 16.9302

Surface and Volume Properties
Accessible surface: 634.863	Positive charged surface: 391.8	Negative charged surface: 231.992	Volume: 351.875
Hydrophobic surface: 568.341	Hydrophilic surface: 66.522

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.