MMsINC Database Search


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MMsINC code: MMs02299785

Type: Neutral
Formula: C₂₄H₂₀N₆

SMILES:

n1c(NCc2ccccc2)c2nc3c(nc2nc1NCc1ccccc1)cccc3

InChI:

InChI=1/C24H20N6/c1-3-9-17(10-4-1)15-25-22-21-23(28-20-14-8-7-13-19(20)27-21)30-24(29-22)26-16-18-11-5-2-6-12-18/h1-14H,15-16H2,(H2,25,26,28,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0392 kcal/mol

Physical Properties
Molecular Weight: 392.466 g/mol	logS: -6.6812	SlogP: 5.33	Reactive groups: 0

Topological Properties
Globularity: 0.0579928	Sterimol/B1: 2.097	Sterimol/B2: 3.6172	Sterimol/B3: 3.61872
Sterimol/B4: 13.0755	Sterimol/L: 17.6015

Surface and Volume Properties
Accessible surface: 710.554	Positive charged surface: 433.934	Negative charged surface: 276.62	Volume: 383.125
Hydrophobic surface: 586.234	Hydrophilic surface: 124.32

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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.