MMsINC Database Search


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MMsINC code: MMs01083728

Type: Tautomer
Formula: C₁₈H₂₀N₆

SMILES:

n1c2c(n(CCCCn3c4c(nc3N)cccc4)c1N)cccc2

InChI:

InChI=1/C18H20N6/c19-17-21-13-7-1-3-9-15(13)23(17)11-5-6-12-24-16-10-4-2-8-14(16)22-18(24)20/h1-4,7-10H,5-6,11-12H2,(H2,19,21)(H2,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1446 kcal/mol

Physical Properties
Molecular Weight: 320.4 g/mol	logS: -4.85542	SlogP: 3.5636	Reactive groups: 0

Topological Properties
Globularity: 0.0292571	Sterimol/B1: 2.68432	Sterimol/B2: 3.02405	Sterimol/B3: 3.44885
Sterimol/B4: 7.3274	Sterimol/L: 17.1072

Surface and Volume Properties
Accessible surface: 590.036	Positive charged surface: 374.965	Negative charged surface: 215.071	Volume: 315.875
Hydrophobic surface: 400.649	Hydrophilic surface: 189.387

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01083727
CHEMSTAR-ZINC03136738