MMsINC Database Search


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MMsINC code: MMs03775564

Type: Neutral
Formula: C₂₄H₂₁N₄+

SMILES:

[n+]1([nH]c(c(c1-c1ccccc1)-c1nc2c(n1C)cccc2)-c1ccccc1)C

InChI:

InChI=1/C24H20N4/c1-27-20-16-10-9-15-19(20)25-24(27)21-22(17-11-5-3-6-12-17)26-28(2)23(21)18-13-7-4-8-14-18/h3-16H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.906 kcal/mol

Physical Properties
Molecular Weight: 365.46 g/mol	logS: -7.48027	SlogP: 5.4453	Reactive groups: 0

Topological Properties
Globularity: 0.137154	Sterimol/B1: 2.41154	Sterimol/B2: 5.49974	Sterimol/B3: 6.21544
Sterimol/B4: 7.33364	Sterimol/L: 14.9764

Surface and Volume Properties
Accessible surface: 618.739	Positive charged surface: 395.534	Negative charged surface: 223.205	Volume: 370.375
Hydrophobic surface: 552.462	Hydrophilic surface: 66.277

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.