MMsINC Database Search


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MMsINC code: MMs02626894

Type: Neutral
Formula: C₂₀H₂₀N₆

SMILES:

n1c(Nc2c(cc(cc2C)C)C)cc(nc1N)Nc1ccc(cc1)C#N

InChI:

InChI=1/C20H20N6/c1-12-8-13(2)19(14(3)9-12)24-18-10-17(25-20(22)26-18)23-16-6-4-15(11-21)5-7-16/h4-10H,1-3H3,(H4,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.42 kcal/mol

Physical Properties
Molecular Weight: 344.422 g/mol	logS: -5.61931	SlogP: 4.34294	Reactive groups: 0

Topological Properties
Globularity: 0.0989501	Sterimol/B1: 2.41492	Sterimol/B2: 3.25354	Sterimol/B3: 5.35073
Sterimol/B4: 8.31812	Sterimol/L: 18.4584

Surface and Volume Properties
Accessible surface: 624.029	Positive charged surface: 387.333	Negative charged surface: 236.696	Volume: 341.875
Hydrophobic surface: 408.777	Hydrophilic surface: 215.252

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.