MMsINC Database Search


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MMsINC code: MMs02068970

Type: Neutral
Formula: C₂₀H₂₀N₆

SMILES:

n1cnc2n(nnc2c1N(Cc1ccccc1)CCc1ccccc1)C

InChI:

InChI=1/C20H20N6/c1-25-19-18(23-24-25)20(22-15-21-19)26(14-17-10-6-3-7-11-17)13-12-16-8-4-2-5-9-16/h2-11,15H,12-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.362 kcal/mol

Physical Properties
Molecular Weight: 344.422 g/mol	logS: -4.55397	SlogP: 3.63317	Reactive groups: 0

Topological Properties
Globularity: 0.109315	Sterimol/B1: 3.2279	Sterimol/B2: 4.21589	Sterimol/B3: 4.37406
Sterimol/B4: 7.6525	Sterimol/L: 16.6893

Surface and Volume Properties
Accessible surface: 585.618	Positive charged surface: 374.89	Negative charged surface: 210.728	Volume: 339.875
Hydrophobic surface: 478.324	Hydrophilic surface: 107.294

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

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Ions/Tautomers related molecules: no related molecules available.