MMsINC Database Search


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MMsINC code: MMs00917764

Type: Neutral
Formula: C₂₀H₂₀N₆

SMILES:

n12nc3nc(nc(c3c1N=C(C=C2C)C)-c1ccccc1)N1CCCC1

InChI:

InChI=1/C20H20N6/c1-13-12-14(2)26-19(21-13)16-17(15-8-4-3-5-9-15)22-20(23-18(16)24-26)25-10-6-7-11-25/h3-5,8-9,12H,6-7,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.855 kcal/mol

Physical Properties
Molecular Weight: 344.422 g/mol	logS: -6.20751	SlogP: 4.0603	Reactive groups: 0

Topological Properties
Globularity: 0.0434728	Sterimol/B1: 3.01909	Sterimol/B2: 3.40807	Sterimol/B3: 6.30637
Sterimol/B4: 6.9296	Sterimol/L: 15.3571

Surface and Volume Properties
Accessible surface: 595.9	Positive charged surface: 391.704	Negative charged surface: 195.312	Volume: 336.25
Hydrophobic surface: 518.019	Hydrophilic surface: 77.881

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.