MMsINC Database Search


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MMsINC code: MMs02229862

Type: Neutral
Formula: C₂₂H₁₈N₂+2

SMILES:

[n+]1(ccc(cc1)-c1cc[n+](cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H18N2/c1-3-7-21(8-4-1)23-15-11-19(12-16-23)20-13-17-24(18-14-20)22-9-5-2-6-10-22/h1-18H/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.542 kcal/mol

Physical Properties
Molecular Weight: 310.4 g/mol	logS: -4.68194	SlogP: 3.907	Reactive groups: 0

Topological Properties
Globularity: 0.0155634	Sterimol/B1: 2.80561	Sterimol/B2: 2.80741	Sterimol/B3: 3.633
Sterimol/B4: 3.63391	Sterimol/L: 20.3855

Surface and Volume Properties
Accessible surface: 579.719	Positive charged surface: 338.767	Negative charged surface: 229.881	Volume: 324.625
Hydrophobic surface: 514.718	Hydrophilic surface: 65.001

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.