MMsINC Database Search


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MMsINC code: MMs02326030

Type: Neutral
Formula: C₂₀H₁₈N₄+2

SMILES:

[n+]1(ccccc1)Cc1nc2c(nc1C[n+]1ccccc1)cccc2

InChI:

InChI=1/C20H18N4/c1-5-11-23(12-6-1)15-19-20(16-24-13-7-2-8-14-24)22-18-10-4-3-9-17(18)21-19/h1-14H,15-16H2/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.594 kcal/mol

Physical Properties
Molecular Weight: 314.392 g/mol	logS: -1.74868	SlogP: 2.8342	Reactive groups: 0

Topological Properties
Globularity: 0.171267	Sterimol/B1: 2.52951	Sterimol/B2: 2.99113	Sterimol/B3: 4.30472
Sterimol/B4: 9.9819	Sterimol/L: 13.7918

Surface and Volume Properties
Accessible surface: 561.59	Positive charged surface: 367.016	Negative charged surface: 194.574	Volume: 313.375
Hydrophobic surface: 484.043	Hydrophilic surface: 77.547

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.