MMsINC Database Search


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MMsINC code: MMs02246149

Type: Neutral
Formula: C₂₀H₂₄N₆

SMILES:

n1c(CC)c(-c2cc(N)c(NCCc3ccccc3)cc2)c(nc1N)N

InChI:

InChI=1/C20H24N6/c1-2-16-18(19(22)26-20(23)25-16)14-8-9-17(15(21)12-14)24-11-10-13-6-4-3-5-7-13/h3-9,12,24H,2,10-11,21H2,1H3,(H4,22,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8673 kcal/mol

Physical Properties
Molecular Weight: 348.454 g/mol	logS: -4.93075	SlogP: 3.10714	Reactive groups: 0

Topological Properties
Globularity: 0.0889717	Sterimol/B1: 1.99161	Sterimol/B2: 2.60629	Sterimol/B3: 6.17496
Sterimol/B4: 6.62082	Sterimol/L: 19.0571

Surface and Volume Properties
Accessible surface: 641.582	Positive charged surface: 447.596	Negative charged surface: 192.616	Volume: 352.375
Hydrophobic surface: 391.1	Hydrophilic surface: 250.482

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.